4-Chlorobutyl benzoate

C11H13ClO2CAS 946-02-1212.67 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEster

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Reactions

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 Phenylethyl benzoate94-47-359 % similar Propyl benzoate2315-68-657 % 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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