2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 263547
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: C1(C(C1)c1ccc(OC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c12-11(13,14)17-7-3-1-6(2-4-7)8-5-9(8)10(15)16/h1-4,8-9H,5H2,(H,15,16)
• InChIKey: IYYOCNQIQCLRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068247
• PubChem SID: 164319457
• PubChem CID: 22619937

CALCULATED PROPERTIES

• Acid pKa: 3.8193345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7248614
• LogD (pH = 7.4): 0.15498854
• Log P: 3.4083853
• Molar Refractivity: 47.7568 cm^3
• Polarizability: 19.517792 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%