3D Mol Similar

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

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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

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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==

6. Recommended Suppliers

Global11SuppliersView all >>

Amitychem Corporation Diamond member

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Factory Supply 4-chlorobutyl veratrate

Purity:99%Packing: 200kg/bag FOB
Price: 0.1 USD/kilogram
Time: 2023/03/01

Inquire

Shijiazhuang Sdyano Fine Chemical Co., Ltd Audited Suppliers

Products:Pharmaceutical Intermediates,Liquid Crystal Intermediates,Single Liquid Crystal,PDLC Liquid Crystal,OLED Organic Light Emitting Display.
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W-ChlorobutylVeratrate