4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid

• ChemBase ID: 262973
• Molecular Formular: C13H13F3O3
• Molecular Mass: 274.2357296
• Monoisotopic Mass: 274.08167894
• SMILES: C(c1cc(C2(C(=O)O)CCOCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCOCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O3/c14-13(15,16)10-3-1-2-9(8-10)12(11(17)18)4-6-19-7-5-12/h1-3,8H,4-7H2,(H,17,18)
• InChIKey: CKZJJQRWWKDAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid
• Synonyms: 4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD10690199
• PubChem SID: 164318883
• PubChem CID: 43119056

CALCULATED PROPERTIES

• Acid pKa: 4.038169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2924541
• LogD (pH = 7.4): -0.3714427
• Log P: 2.7653267
• Molar Refractivity: 61.9641 cm^3
• Polarizability: 23.100471 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%