3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

C8H3ClF4O2CAS 129931-45-9242.55 g/mol

Open in Covalent MOL file
OHOFClFFF
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
129931-45-9
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Cl)C(F)(F)F
InChIKey
UINXNXRHKMRASA-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF4O2/c9-5-2-3(8(11,12)13)1-4(6(5)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-5-(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

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride261763-03-567 % similar 2-Chloro-4-trifluoromethylbenzoic acid23228-45-764 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-764 % similar 3,5-Dichloro-4-fluorobenzotrifluoride77227-81-759 % similar 3-Chloro-2-fluorobenzoic acid161957-55-758 % similar 4-(Trifluoromethyl)phthalic acid835-58-554 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-754 % similar 2-Chloro-5-(trifluoromethyl)nicotinic acid505084-59-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-2-fluoro-6-(trifluoromethyl)benzoic acid186517-41-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook