4-Chlorobutyl benzoate

C₁₁H₁₃ClO₂CAS 946-02-1212.67 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₁H₁₃ClO₂
Molar mass: 212.67 g/mol
Exact mass: 212.0604 Da
logP: 2.86Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Identifiers

CAS number

946-02-1

SMILES

C1=CC=C(C=C1)C(=O)OCCCCCl

InChIKey

XFFQVVCNZAYQSJ-UHFFFAOYSA-N

InChI

InChI=1S/C11H13ClO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1-Butanol, 4-chloro-, benzoate
Benzoic acid 4-chlorobutyl ester
Delta-chlorobutyl benzoate
Benzoic acid 4-chloro-butyl ester
Benzoic acid 4-chloro-n-butyl ester

Work with 4-Chlorobutyl benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Chloroethyl benzoate939-55-977 % similar Pentyl benzoate2049-96-966 % similar Hexyl benzoate6789-88-464 % similar Octyl benzoate94-50-864 % similar Butyl benzoate136-60-763 % similar Di-O-benzoyldiethylene glycol120-55-861 % similar Propyl benzoate2315-68-657 % similar 2-Dimethylaminoethyl benzoate2208-05-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(4-Chlorophenyl)-3-methylbutyric acid2012-74-0 4-Butoxybenzoyl chloride33863-86-4 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-8

Elsewhere

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