2-Methyl-5-(trifluoromethyl)benzoic acid

C9H7F3O2CAS 13055-63-5204.15 g/mol

Open in Covalent MOL file
FFFOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C9H7F3O2
Molar mass
204.15 g/mol
Exact mass
204.0398 Da
Melting point
123–124.5 °C
logP
2.71Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13055-63-5
SMILES
Cc1ccc(C(F)(F)F)cc1C(=O)O
InChIKey
STJUSBSLJXOSDU-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 2-methyl-5-(trifluoromethyl)-
  • 2-Methyl-5-trifluoromethylbenzoic acid
  • 5-Trifluoromethyl-2-methylbenzoic acid

Work with 2-Methyl-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-Iodo-5-(trifluoromethyl)benzoic acid702641-04-168 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-767 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-765 % similar 2-Hydroxy-5-trifluoromethyl benzoic acid79427-88-665 % similar 2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-363 % similar 2-Iodo-4-trifluoromethyl-benzoic acid54507-44-763 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-2-(trifluoromethyl)benzaldehyde106312-36-1 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-0 2-Methoxy-4-(trifluoromethyl)benzaldehyde132927-09-4 2-Methoxy-5-(trifluoromethyl)benzaldehyde146539-83-5 4'-Hydroxy-3'-(trifluoromethyl)acetophenone149105-11-3 3'-(Trifluoromethoxy)acetophenone170141-63-6 2'-(Trifluoromethoxy)acetophenone220227-93-0 Methyl 3-(trifluoromethyl)benzoate2557-13-3

Elsewhere

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