chempirical

2-Methoxy-4,6-bis(trifluoromethyl)benzoic acid

C10H6F6O3CAS 180134-15-0288.15 g/mol

Open in Covalent MOL file
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Alkyl halideCarboxylic acidEther

Properties

Molecular formula
C10H6F6O3
Molar mass
288.15 g/mol
Exact mass
288.0221 Da
logP
3.43Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
180134-15-0
SMILES
COC1=CC(=CC(=C1C(=O)O)C(F)(F)F)C(F)(F)F
InChIKey
IIWWKGJYKXFWRG-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F6O3/c1-19-6-3-4(9(11,12)13)2-5(10(14,15)16)7(6)8(17)18/h2-3H,1H3,(H,17,18)

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Names and synonyms

1 names
  • 2-Methoxy-4,6-di(trifluoromethyl)benzoic acid

Work with 2-Methoxy-4,6-bis(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-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-557 % similar 3-Methoxy-4-(trifluoromethyl)benzoic acid276861-63-357 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-155 % similar 2,4,6-Trimethoxybenzoic acid570-02-553 % similar 4-Methoxy-2-(trifluoromethyl)benzoic acid127817-85-050 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-249 % similar 3,5-Bis(trifluoromethyl)benzoic acid725-89-348 % similar 2,6-Dimethoxybenzoic acid1466-76-846 % similar

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

Elsewhere

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