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W-ChlorobutylVeratrate structure
W-ChlorobutylVeratrate structure

W-ChlorobutylVeratrate

Iupac Name:4-chlorobutyl 3,4-dimethoxybenzoate
CAS No.: 69788-75-6
Molecular Weight:271.71674
Modify Date.: 2022-11-25 07:54
1. Names and Identifiers
1.1 Name
W-ChlorobutylVeratrate
1.2 Synonyms

3,4-Dimethoxybenzoic acid 4-chlorobutyl ester 4-Chlorobutyl 3,4-diMethoxybenzoate 4-chlorobutyl veratrate 4-CHLOROBYTYL VERATRATE CAS NO.: Benzoic acid, 3,4-dimethoxy-, 4-chlorobutyl ester Benzoic acid,3,4-diMethoxy-, 4-chlorobutyl ester Mebeverine Impurity E Veratric acid 4-chlorobutyl ester Veratric acid, 4-chlorobutyl ester Veratricacid, 4-chlorobutyl ester (7CI)

1.3 CAS No.
69788-75-6
1.4 CID
12843121
1.5 EINECS(EC#)
410-950-1
1.6 Molecular Formula
C13H17ClO4 (isomer)
1.7 Inchi
InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3
1.8 InChkey
VDKIZIBOFDIQRW-UHFFFAOYSA-N
1.9 Canonical Smiles
COC1=C(C=C(C=C1)C(=O)OCCCCCl)OC
1.10 Isomers Smiles
COC1=C(C=C(C=C1)C(=O)OCCCCCl)OC
2. Properties
2.1 Density
1.154
2.1 Boiling point
385.6°C at 760 mmHg
2.1 Refractive index
1.505
2.1 Flash Point
151.4°C
2.1 Precise Quality
272.08200
2.1 PSA
44.76
2.1 logP
2.87960
2.1 Appearance
Not Available
3. Safety and Handling
3.1 Hazard Codes
Xi;N: ;
3.1 Risk Statements
43-51/53
3.1 Safety Statements
24-37-61
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 271.71674g/mol
  • Molecular Formula: C13H17ClO4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 272.0815367
  • Monoisotopic Mass: 272.0815367
  • Complexity: 247
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 44.8
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwOAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAegmEIyDoAABACIAiDSCAACCAAkIAAIiAEGisgNJjKFNRqCMSIkwBEKqYfK7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
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W-ChlorobutylVeratrate
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Benzoic acid,3,4-dimethoxy-, 4-chlorobutyl ester
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Veratric acid 4-chlorobutyl ester
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4-Chlorobutyl 3,4-dimethoxybenzoate
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/04/01
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