chempirical

2,4,5-Trifluoro-3-methylbenzoic acid

C8H5F3O2CAS 112822-85-2190.12 g/mol

Open in Covalent MOL file
FFOOHF
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H5F3O2
Molar mass
190.12 g/mol
Exact mass
190.0242 Da
logP
2.11Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
112822-85-2
SMILES
CC1=C(C(=CC(=C1F)F)C(=O)O)F
InChIKey
CISXRFRLKWCFJS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)

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Work with 2,4,5-Trifluoro-3-methylbenzoic 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

2,3,4,5-Tetrafluorobenzoic acid1201-31-669 % similar 2,4-Difluoro-3-methylbenzoic acid112857-68-866 % similar 3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-763 % similar 3-Chloro-2,4,5-trifluorobenzoic acid101513-77-361 % similar 3-Bromo-2,4,5-trifluorobenzoic acid104222-42-661 % similar 3-Amino-2,4,5-trifluorobenzoic acid119385-80-761 % similar 3-Methoxy-2,4,5-trifluorobenzoic acid11281-65-561 % similar 2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-161 % similar

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

Same formula

2,3,6-Trifluorophenylacetic acid114152-23-7 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-2 2,3,5-Trifluorophenylacetic acid132992-28-0 2,4,6-Trifluorobenzeneacetic acid209991-63-9 (2,4,5-Trifluorophenyl)acetic acid209995-38-0 2-(Trifluoromethyl)benzoic acid433-97-6 3-(Trifluoromethyl)benzoic acid454-92-2 4-(Trifluoromethyl)benzoic acid455-24-3

Elsewhere

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