chempirical

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

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)

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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

2,5-Bis(trifluoromethyl)benzoic acid42580-42-767 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-765 % similar 2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-363 % similar 2-Chloro-5-(trifluoromethyl)benzoic acid657-06-763 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-861 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-561 % similar 2-Amino-4-(trifluoromethyl)benzoic acid402-13-161 % similar 5-Fluoro-2-methylbenzoic acid33184-16-659 % 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 Methyl 3-trifluoromethylbenzoate2557-13-3 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-6 [2-(Trifluoromethyl)phenyl]acetic acid3038-48-0 4-(Trifluoromethyl)benzeneacetic acid32857-62-8 [3-(Trifluoromethyl)phenyl]acetic acid351-35-9

Elsewhere

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