chempirical

4-Methyl-2-(trifluoromethyl)benzoic acid

C9H7F3O2CAS 120985-64-0204.15 g/mol

Open in Covalent MOL file
OOHFFF
Alkyl halideCarboxylic acid

Properties

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

Identifiers

CAS number
120985-64-0
SMILES
CC1=CC(=C(C=C1)C(=O)O)C(F)(F)F
InChIKey
PHJOGJTZXVBKJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)

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Work with 4-Methyl-2-(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-Chloro-2-(trifluoromethyl)benzoic acid142994-09-063 % similar 4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-063 % similar 4-Methylphthalic acid4316-23-862 % similar 2-(Trifluoromethyl)benzoic acid433-97-658 % similar 2,4-Dimethylbenzoic acid611-01-858 % similar 2-Amino-4-methylbenzoic acid2305-36-457 % similar 4-Methylsalicylic acid50-85-157 % similar 4-Nitro-2-(trifluoromethyl)benzoic acid320-37-656 % similar

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

Same formula

4-Methoxy-2-(trifluoromethyl)benzaldehyde106312-36-1 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-5 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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