PU Technology – Page 75

butanol

Structural formula

Business number	014D
Molecular formula	C19H30O5
Molecular weight	338.44
label	Piperonyl butoxide, 3,4-methylenedioxy-6-(butoxyethoxyethoxymethyl)propylbenzene, 5-(2-(2-butoxyethoxy)ethoxymethyl)-6-propyl-1,3-benzodioxolane, a-[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene, 6-Propylpiperonylbutyldiethylene glycol ether, 5-[[2-(Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole, Synergist

Numbering system

CAS number:51-03-6

MDL number:MFCD00005842

EINECS number:200-076-7

RTECS number:XS8050000

BRN number:288063

PubChem number:24869144

Physical property data

1. Properties: Colorless and odorless liquid.

2. Density (g/mL, 25/4℃): 1.055

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 1.33kPa): 180( 133.3pa)

7. Refractive index _(n²⁰_D): 1.50

8 . Flash point (ºC): 171

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/ mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water ( Log value of the partition coefficient (octanol/water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/ V): Undetermined

19. Solubility: Miscible with methanol, ethanol, benzene, Freon and other organic solvents.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 93.81

2. Molar volume (cm³/mol): 317.3

3. Isotonic specific volume (90.2K ): 793.1

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10-24cm3): 37.18

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 13

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 46.2

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 312

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in smoke.

2. Large doses can cause vomiting and diarrhea.

Storage method

None

Synthesis method

It is produced by catalytic hydrogenation and reduction of safrole, chloromethylation with formaldehyde and hydrochloric acid, and etherification with butoxyethoxyethanol. Broad spectrum synergist.

Purpose

It can improve the insecticidal activity of pyrethrins, various pyrethroids, rotenone and carbamate insecticides.

Piperine

Structural formula

Business number	027X
Molecular formula	C17H19NO3
Molecular weight	285.34
label	1-(5-(1,3-Benzodioxo-5-yl)-1-oxo-2,4-pentadienyl(-(E,E)-piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-(E,E)-Piperidine, 1-Piperoylpiperidine

Numbering system

CAS number:94-62-2

MDL number:MFCD00005839

EINECS number:202-348-0

RTECS number:TN2321500

BRN number:90741

PubChem number:24887584

Physical property data

1. Properties: white powder.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 131-135

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 10mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 85ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Almost insoluble in water, soluble in ethanol, benzene, acetic acid.

Toxicological data

1. Acute toxicity: Rat oral LD50: 514mg/kg

Mouse oral LD5O: 330mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 82.14

2. Molar volume (cm³/mol): 235.4

3. Isotonic specific volume (90.2K ): 629.2

4. Surface tension (dyne/cm): 51.0

5. Polarizability (10-24cm3): 32.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 38.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 412

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertainty principleNumber of substereocenters: 0

13. Determined number of stereocenters of chemical bonds: 2

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

Used as an additive for brandy to give it a spicy taste. Also used as insecticide. In addition, it is the main anticonvulsant ingredient in Chinese prescriptions for treating epilepsy (white pepper and radish). It is used as a spicy raw material in the food industry and has a bactericidal effect.

1,4-Cyclohexanedicarboxylic acid dimethyl ester

Structural formula

Business number	027W
Molecular formula	C10H16O4
Molecular weight	200.24
label	Dimethyl cyclohexane-1,4-dicarboxylate

Numbering system

CAS number:94-60-0

MDL number:MFCD00001460

EINECS number:202-347-5

RTECS number:None

BRN number:1876703

PubChem number:24857214

Physical property data

1. Properties: colorless or slightly yellow liquid.

2. Density (g/mL, 20℃): 1.111

3. Relative vapor density (g/mL, air=1): 6.9

4. Melting point (ºC): 24-27

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 10mmHg): 132

7. Refractive index: 1.458

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 85ºC): 1

12. Saturated vapor pressure (kPa, ºC) : Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.57

2. Molar volume (cm³/mol): 181.6

3. Isotonic specific volume (90.2K ): 447.9

4. Surface tension (dyne/cm): 36.9

5. Polarizability (10-24cm3): 19.65

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 192

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

N-Isopropylacrylamide

Structural formula

Business number	02Z9
Molecular formula	C6H11NO
Molecular weight	113.16
label	N-(1-methylethyl)-2-acrylamide, N-isopropylacrylamide smart monomer, Isopropyl acrylamide, Isopropylamid kyseliny akrylove, 2-Propenamide-N-(1-methylethyl)-, NIPAM, H2C=CHCONHCH(CH3)2, acrylamide derivatives, Smart material monomer, temperature sensitive materials

Numbering system

CAS number:2210-25-5

MDL number:MFCD00041913

EINECS number:218-638-5

RTECS number:AS3675000

BRN number:None

PubChem number:24865991

Physical property data

1. Properties: White to light yellow solid

2. Density (g/mL, 25ºC): Undetermined

3. Relative vapor density (g/mL, air =1): Undetermined

4. Melting point (ºC): 60-63

5. Boiling point (ºC, normal pressure): Undetermined

6 . Boiling point (ºC, 2mmHg): 89-92

7. Refractive index (nD20): Undetermined

8. Flash point (ºF) : Undetermined

9. Specific rotation (): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 100ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) distribution Log value of coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: soluble

Toxicological data

1. Skin/eye irritation: rabbit, eye contact, standard Draize test: 100mg, moderate reaction 2. Acute toxicity: rat oral LD50: 375mg/kg; mouse oral LD50: 419mg/kg; mouse abdominal cavity LDLo: 500mg/kg; rabbit skin contact LDLo: 1580mg/kg3. Other multi-dose toxicity: oral TDLo in mice: 2173mg/kg/8W-I4. Reproductive toxicity: oral male mice, mated 16 days ago TDLo: 2235mg /kg; Orally administered to male mice, TDLo after mating 5 weeks ago: 238mg/kg; Oral administration to male mice, TDLo after mating 5 days ago: 158mg/kg 5. Mutagenicity: Sperm morphology test: Orally administered to mice: 238mg/kg kg/5W

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 33.15

2. Molar volume (cm³/mol): 128.9

3. Isotonic specific volume (90.2K ): 290.2

4. Surface tension (dyne/cm): 25.6

5. Polarizability: 13.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 96.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Storage method

Refrigeration should be stored in a cool, dry place. Store in an airtight container. Low temperature preservation

Synthesis method

1. Acryloyl chloride and isopropylamine are used as raw materials and reacted under the conditions of ethyl acetate. C₃H₇NH₂+CH₂CHCOCl——CH₂＝ CHCONHCH(CH₃)₂+HCl uses ethyl acetate or benzene as the medium, and isopropylamine (IPA) and acryloyl chloride (ACC) as raw materials. Obtain CH₂=CHCONHCH(CH₃)₂ crude product, and then recrystallize it through n-hexane to obtain high-purity CH₂ sub>=CHCONHCH(CH₃)₂. The yield is approximately 88%. 2. Acrylonitrile and isopropyl alcohol are used as raw materials and react under concentrated sulfuric acid conditions. CH₂=CHCN+(CH₃)₂CHOHCH₂—–CHCONHCH(CH₃)

Mix 0.15 mol acrylonitrile, 0.15 mol isopropanol, 3×10^-4mol parahydroxyanisole and pour into a 250mL four-necked flask , pour 0.45 mol of concentrated sulfuric acid into the funnel and drip it from one side port. A thermometer and a condenser tube are installed at the other two side ports. A stirrer is installed in the middle bottle mouth, and the stirring speed is controlled at 100r/min. Adjust the dripping speed of concentrated sulfuric acid in the funnel so that the control temperature in the reaction bottle is between 55 and 65°C. The dripping time is about 60 minutes. After continuing the reaction for 30 minutes, the color of the reaction solution will be light yellow.

The reaction solution is neutralized with ammonia water to pH=1~2. After neutralization, the reaction solution is divided into three layers. The water layer and the oil layer are put into two beakers respectively. The water layer is fully frozen to make NIPAM single. The solid crystallizes and floats on the water layer, and the ammonium sulfate crystals precipitate at the bottom of the beaker; the oil layer is fully frozen to make it agglomerate. Then, the oil layer agglomerates and the water layer NIPAM crystals are filtered under reduced pressure and placed in a vacuum oven to dry at room temperature. Then use benzene-n-hexane mixed solvent to recrystallize at least 3 times to obtain white crystalline NIPAM with a yield of 54.2%.

Purpose

N-Isopropylacrylamide is an acrylamide derivative monomer. Due to the hydrophilic amide group and hydrophobic isopropyl group in the molecule, the homopolymer has a low critical solution temperature and other good properties. Characteristics, mainly used to manufacture polymer gels with temperature-sensitive properties, such as: drug controlled release materials, enzyme solid materials, dehydrating agents, concentrates, etc. It can also be used to make modified latex, special coatings, adhesives, etc.

Glucose, monohydrate

Structural formula

Business number	014C
Molecular formula	C6H12O6.H2O
Molecular weight	198.17
label	D-glucose, glucose dextrose, dextrose, D-(+)-glucose, α-D-glucose, anhydrous glucose, D-Glucose,anhydrous, D-(+)-Dextrose, Dextrose, Japanese Pharmacopoeia

Numbering system

CAS number:50-99-7

MDL number:MFCD00063774

EINECS number:200-075-1

RTECS number:LZ6600000

BRN number:1281608

PubChem number:24895314

Physical property data

1. Properties: White granular powder. Odorless and sweet. 2. Density (g/mL, 25/4℃): Undetermined 3. Relative vapor density (g/mL, air=1): 1.56 4. Melting point (ºC): The melting point of α-type (anhydrous) is146, and the melting point of β-type is 148~150℃. 5. Melting point (ºC): 146^d6. Crystalline phase standard combustion heat (enthalpy) (kJ·mol^-1): -2802.87. Crystalline Phase standard claims heat (enthalpy) (kJ·mol^-1): -1273.38. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure ( kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, slightly soluble in alcohol and acetone, insoluble In ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 37.25

2. Molar volume (cm³/mol): 104.0

3. Isotonic specific volume (90.2K ): 312.7

4. Surface tension (dyne/cm): 81.7

5. Polarizability (10-24cm3): 14.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -2.6

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 110

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 151

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 4

12. Uncertain number of atomic stereocenters: 1

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure.

Storage method

Plastic bag coated with woven bag or kraft paper bag. Store in a cool and dry place.

Synthesis method

1. Glucose is one of the most abundant compounds in nature and is a product of photosynthesis. It exists in free form in plant juices, especially in fruits, honey, plasma, and lymph. The glucose content in normal human blood is 0.08%-0.1%, and a larger amount of it exists in the form of combined sucrose, starch, glycogen, cellulose and glycosides. Initially glucose was separated and crystallized from grape juice, hence its name. Industrially produced glucose is produced by hydrolysis of starch. In the past, dilute hydrochloric acid was used to hydrolyze starch. Now, dilute hydrochloric acid is almost completely replaced by enzymatic hydrolysis.

2.Starch can be hydrolyzed to obtain glucose.

Purpose

1. Can be used as nutritional sweeteners, water retaining agents, texture improvers, molding and processing aids.

2. Can be used as reducing agent, biological culture medium and biochemical reagents.

2′-deoxy-5-fluorinated uridine

Structural formula

Business number	014B
Molecular formula	C9H11FN2O5
Molecular weight	246.19
label	5-fluoro-2′-deoxyuridine, Fluorourea deoxynucleoside, 5-fluorodeoxyuridine, Fluoride, Fluridine, 5-fluoro-2′-deoxyurea nucleoside, 5-fluorodeoxyuridine, 5-fluoro-2′-deoxyuridine, 5-fluoro-2′-deoxyuracil, 2′-Deoxyfluridine, FDUR, 1-(2-Deoxy-beta-d-ribofuranosyl)-5-fluorouracil, 5-Fluoro-2′-deoxy-beta-uridine, NSC-27640, antineoplastic drugs

Numbering system

CAS number:50-91-9

MDL number:MFCD00006530

EINECS number:200-072-5

RTECS number:YU7535000

BRN number:2645818

PubChem number:24894724

Physical property data

1. Properties: colorless crystals.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 150～151

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): α ]_D+37° (in water), +48.6° (in dimethylformamide)

10. Autoignition point or ignition temperature ( ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18 . Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water and methanol, almost insoluble in chloroform and Ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.94

2. Molar volume (cm³/mol): 150.0

3. Isotonic specific volume (90.2K ): 437.6

4. Surface tension (dyne/cm): 72.3

5. Polarizability (10-24cm3): 20.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 99.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 386

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Rapid intravenous injection can quickly degrade into 5-fluorouracil, with the same effects and side effects as 5-fluorouracil. Continuous arterial infusion can be directly converted into 5-fluorodeoxyurea, thereby inhibiting DNA synthesis. Effective results can be obtained with a smaller dose, which is three times higher than rapid intravenous infusion.

Storage method

This product should be sealed with argon gas and stored at 0~4℃.

Synthesis method

Methyl-2-deoxy-D-ribofuranoside is p-toluoylated and hydrolyzed with acetic acid-hydrochloric acid to replace the methoxy group at position 1 with chlorine, and then combined with 1 – The condensation of mercury acetoxy-5-fluorouracil is obtained by hydrolyzing the product to remove the p-toluyl group.

Purpose

1. Biochemical research. Inhibitor of DNA synthesis. Medical antiviral agent, antitumor agent.

2.Anti-tumor drugs. It is suitable for the treatment of liver cancer, gastrointestinal cancer, breast cancer and head and neck cancer.

safrole

Structural formula

Business number	027V
Molecular formula	C10H10O2
Molecular weight	162.19
label	Allyldioxytolyl, 5-(2-propenyl)-1,3-benzodioxole, 4-allyl-1,2-methylenedioxybenzene, safrole, safrole, 5-(2-propenyl)-3-benzodioxole, 5-Allyl-3-benzodioxole, 4-Allyl-1,2-methylenedioxybenzene, 3,4-Methylenedioxy-allylbenzene, 4-Allylpyrocatechol formaldehyde aceta, soap fragrance

Numbering system

CAS number:94-59-7

MDL number:MFCD00005841

EINECS number:202-345-4

RTECS number:CY2800000

BRN number:136380

PubChem number:24899851

Physical property data

1. Properties: colorless or slightly yellow liquid with the unique aroma of sassafras tree.

2. Density (g/mL, 20℃): 1.096

3. Phase relative density (20℃, 4℃): 1.1000

4. Melting point (ºC): 11.2

5. Boiling point (ºC, normal pressure): 233 ~235

6. Refractive index at room temperature (n²⁰): 1.5381

7. Refractive index _(n²⁰_D): 1.537

8. Flash Point (ºC): 100

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 63.8ºC): 1

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol) : Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V) : Undetermined

19. Solubility: Easily soluble in alcohol, miscible with chloroform and ether, insoluble in water and glycerol.

Toxicological data

Carcinogenic

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.32

2. Molar volume (cm³/mol): 145.0

3. Isotonic specific volume (90.2K ): 368.0

4. Surface tension (dyne/cm): 41.4

5. Polarizability (10-24cm3): 18.36

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 167

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in smoke.

2. Naturally found in sassafras oil, camphor oil, nutmeg oil, and cinnamon leaf oil.

3. Easily discolored in strong acid and alkali.

4. It is carcinogenic.

Storage method

Packed in galvanized iron drums or glass bottles. Store in a cool and dry place. Keep away from fire and heat sources

Synthesis method

1. Natural sassafras mainly exists in natural plant essential oils such as sassafras oil, camphor oil, South American Brazilian sassafras oil, and North American sassafras oil. It can be isolated from the above essential oils.

2.Obtained from the isomerization of safrole.

Purpose

1. Safrole can eliminate the smell of grease in soap and is often used to prepare soap flavors.

2. Mainly used for the synthesis of jasmonaldehyde and vanillin.

piperic acid

Structural formula

Business number	027U
Molecular formula	C8H6O4
Molecular weight	166.13
label	piperonyl acid, 3,4-methylenedioxybenzoic acid, Piperonylic acid, 1,3-Benzodioxole-5-carboxylic acid

Numbering system

CAS number:94-53-1

MDL number:MFCD00005830

EINECS number:202-342-8

RTECS number:DF4912765

BRN number:150206

PubChem number:24887362

Physical property data

1. Properties: white prismatic or needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 229

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa , ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15 . Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V ): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, chloroform, cold ethanol, and ether.

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD50: >800mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.34

2. Molar volume (cm³/mol): 113.1

3. Isotonic specific volume (90.2K ): 324.7

4. Surface tension (dyne/cm): 67.8

5. Polarizability (10-24cm3): 15.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 55.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

Piperonal is oxidized with potassium permanganate at 70-80°C to obtain piperonyl acid in a yield of 90-96%.

Purpose

Organic synthesis intermediates.

5-Nitrobenzimidazole

Structural formula

Business number	027T
Molecular formula	C7H5N3O2
Molecular weight	163.13
label	6-Nitrobenzimidazole, 5-nitro-1H-benzimidazole, 6-Nitrobenzimidazole, 6-Nitrobenzimidazole, 5-nitro-1H-Benzimidazole

Numbering system

CAS number:94-52-0

MDL number:MFCD00005604

EINECS number:202-341-2

RTECS number:DD9800000

BRN number:7926

PubChem ID:None

Physical property data

1. Properties: light yellow powder.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 207-210

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LDLo: 500mg/kg;

2. Chronic toxicity/carcinogenicity

Mouse oral TDLo: 160mg/kg/78W -C; Mouse oral TD: 79mg/kg/78W-C;

3. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 33μg/plate;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 43.16

2. Molar volume (cm³/mol): 106.9

3. Isotonic specific volume (90.2K ): 320.3

4. Surface tension (dyne/cm): 80.5

5. Polarizability (10-24cm3): 17.11

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polarity tableArea 74.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

10 .The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

It is used as a sensitive reagent for the determination of bismuth, cadmium, copper, etc. and as a rubber antioxidant. It is also used in the preparation of pesticides. Used as photographic material.

Ethylene benzoate

Structural formula

Business number	027S
Molecular formula	C16H14O4
Molecular weight	270.28
label	1,2-Bis(benzoyloxy)ethane, Glycol Dibenzoate

Numbering system

CAS number:94-49-5

MDL number:None

EINECS number:202-338-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): 70

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC) , KPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 25ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17 . Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 74.00

2. Molar volume (cm³/mol): 226.1

3. Isotonic specific volume (90.2K ): 592.0

4. Surface tension (dyne/cm): 47.0

5. Polarizability (10-24cm3): 29.33

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 282

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

��None

Purpose

None