chempirical

3-Chloro-2-fluoro-6-(trifluoromethyl)benzoic acid

C8H3ClF4O2CAS 186517-41-9242.55 g/mol

Open in Covalent MOL file
FFFOOHFCl
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H3ClF4O2
Molar mass
242.55 g/mol
Exact mass
241.9758 Da
logP
3.20Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
186517-41-9
SMILES
C1=CC(=C(C(=C1C(F)(F)F)C(=O)O)F)Cl
InChIKey
PCNHWBAPTNAREE-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF4O2/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H,14,15)

Weigh it out

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

Work with 3-Chloro-2-fluoro-6-(trifluoromethyl)benzoic 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

2-Chloro-6-(trifluoromethyl)be2376-00-366 % similar 3-Chloro-2-fluoro-6-(trifluoromethyl)benzamide186517-42-065 % similar 3-Chloro-2,6-difluorobenzoic acid225104-76-763 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-561 % similar 2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-157 % similar 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-656 % similar 4-Chloro-2,3-difluorobenzoic acid150444-94-354 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-654 % similar

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

Same formula

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid129931-45-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook