4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid

• ChemBase ID: 33750
• Molecular Formular: C11H11F3O4
• Molecular Mass: 264.1978496
• Monoisotopic Mass: 264.06094349
• SMILES: C(F)(F)(F)COCc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1COCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H11F3O4/c1-17-9-3-2-7(10(15)16)4-8(9)5-18-6-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
• InChIKey: AFVRXFYNQVQUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzoic acid
• Synonyms: 4-Methoxy-3-[(2,2,2-trifluoroethoxy)methyl]-benzoic acid

Database IDs

• MDL Number: MFCD12026925
• PubChem SID: 160997057
• PubChem CID: 25219349

CALCULATED PROPERTIES

• Acid pKa: 4.312674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0913402
• LogD (pH = 7.4): -0.64969945
• Log P: 2.3040304
• Molar Refractivity: 56.7946 cm^3
• Polarizability: 20.957779 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false