chempirical

4-Methoxy-2-(trifluoromethyl)benzoic acid

C9H7F3O3CAS 127817-85-0220.15 g/mol

Open in Covalent MOL file
OOOHFFF
Alkyl halideCarboxylic acidEther

Properties

Molecular formula
C9H7F3O3
Molar mass
220.15 g/mol
Exact mass
220.0347 Da
logP
2.41Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
127817-85-0
SMILES
COC1=CC(=C(C=C1)C(=O)O)C(F)(F)F
InChIKey
MLCRFQSWSHKLDP-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c1-15-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)

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Work with 4-Methoxy-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-Methoxyphthalic acid1885-13-865 % similar 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-063 % similar 4-Methoxysalicylic acid2237-36-762 % similar 2,4-Dimethoxybenzoic acid91-52-162 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-059 % similar 2,5-Dimethoxybenzoic acid2785-98-057 % similar 5-Methoxysalicylic acid2612-02-456 % similar 2-Bromo-5-methoxybenzoic acid22921-68-255 % similar

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

Same formula

2,4,5-Trifluoro-3-methoxy-benzoic acid methyl ester136897-64-8 2-Methoxy-5-(trifluoromethoxy)benzaldehyde145742-65-0 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-5 2-(Trifluoromethoxy)benzeneacetic acid220239-67-8 4-(Trifluoromethyl)mandelic acid395-35-7 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-1

Elsewhere

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