3-Chloro-4,5-difluorobenzoic acid

C7H3ClF2O2CAS 150444-95-4192.55 g/mol

Open in Covalent MOL file
FFClOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3ClF2O2
Molar mass
192.55 g/mol
Exact mass
191.9790 Da
logP
2.32Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
150444-95-4
SMILES
C1=C(C=C(C(=C1F)F)Cl)C(=O)O
InChIKey
RRJYBDSJDKWHOS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

Weigh it out

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

Work with 3-Chloro-4,5-difluorobenzoic acid

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

3,4,5-Trifluorobenzoic acid121602-93-573 % similar 3-Chloro-4-fluorobenzoic acid403-16-763 % similar 4-Chloro-3-fluorobenzoic acid403-17-863 % similar 3-Bromo-4,5-difluorobenzoic acid1244642-73-661 % similar 3,4,5-Trichlorobenzoic acid51-39-858 % similar 3,5-Dichloro-4-hydroxybenzoic acid3336-41-256 % similar 3,5-Dichloro-4-methylbenzoic acid39652-34-154 % similar 4-Amino-3,5-dichlorobenzoic acid56961-25-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4,5-difluorobenzoic acid110877-64-0 5-Chloro-2,4-difluorobenzoic acid130025-33-1 4-Chloro-2,5-difluorobenzoic acid132794-07-1 4-Chloro-2,3-difluorobenzoic acid150444-94-3 3-Chloro-2,4-difluorobenzoic acid154257-75-7 3-Chloro-2,6-difluorobenzoic acid225104-76-7 2-Chloro-3,6-difluorobenzoic acid287172-74-1 5-Chloro-2,2-difluoro-1,3-benzodioxole72769-08-5

Elsewhere

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