2-Chloro-5-(trifluoromethyl)benzoic acid

C8H4ClF3O2CAS 657-06-7224.56 g/mol

Open in Covalent MOL file
OHOFFFCl
Alkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C8H4ClF3O2
Molar mass
224.56 g/mol
Exact mass
223.9852 Da
Melting point
92.5–93.5 °C
logP
3.06Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
657-06-7
SMILES
O=C(O)c1cc(C(F)(F)F)ccc1Cl
InChIKey
WLXRKCGYQAKHSJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 2-chloro-5-(trifluoromethyl)-
  • m-Toluic acid, 6-chloro-α,α,α-trifluoro-

Work with 2-Chloro-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

4-(Trifluoromethyl)phthalic acid835-58-571 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-767 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-765 % similar 2-Chloro-5-(trifluoromethyl)benzoyl chloride657-05-665 % similar 2-Hydroxy-5-trifluoromethyl benzoic acid79427-88-665 % similar 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid129931-45-964 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-563 % similar 2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4,5-Trifluoro-3-methoxybenzoyl chloride112811-66-2 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-0 2-(Trifluoromethoxy)benzoyl chloride162046-61-9 4-Chloro-3-(trifluoromethyl)benzoic acid1737-36-6 2-Chloro-4-trifluoromethylbenzoic acid23228-45-7 2-Chloro-6-(trifluoromethyl)be2376-00-3 4-Trifluoromethoxybenzoyl chloride36823-88-8 2-Chloro-3-(trifluoromethyl)benzoic acid39226-97-6

Elsewhere

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