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

Hazards

Warning
Irritant (GHS07)

Aggregated from 24 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
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)

Weigh it out

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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

2,4-Bis(trifluoromethyl)benzoic acid32890-87-267 % similar 4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-865 % similar 4-Hydroxy-2-(trifluoromethyl)benzoic acid320-32-165 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-063 % similar 4-Bromo-2-(trifluoromethyl) benzoic acid320-31-063 % similar 4-Amino-2-(trifluoromethyl)benzoic Acid393-06-663 % similar 4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-063 % similar 4-Methylphthalic acid4316-23-862 % 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 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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