2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 272021
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C1(C(C1)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(8)10(15)16/h1-4,8-9H,5H2,(H,15,16)
• InChIKey: IBXCFDILOTYDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068260
• PubChem SID: 164327931
• PubChem CID: 22417982

CALCULATED PROPERTIES

• Acid pKa: 3.9594436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3066658
• LogD (pH = 7.4): -0.3267461
• Log P: 2.855122
• Molar Refractivity: 50.6602 cm^3
• Polarizability: 18.7264 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%