2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 278664
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: C1(C(C1)C(=O)O)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC(=O)C1CC1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c12-11(13,14)17-9-4-2-1-3-6(9)7-5-8(7)10(15)16/h1-4,7-8H,5H2,(H,15,16)
• InChIKey: URRRSJNYUQVDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12068245
• PubChem SID: 164334574
• PubChem CID: 43810273

CALCULATED PROPERTIES

• Acid pKa: 3.8208945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7263678
• LogD (pH = 7.4): 0.15572298
• Log P: 3.4083853
• Molar Refractivity: 47.7568 cm^3
• Polarizability: 19.517939 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%