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

• ChemBase ID: 269187
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C1(CC1)(C(=O)O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)8-3-1-2-7(6-8)10(4-5-10)9(15)16/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: NHNFWACSJQAMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104173-41-3
• MDL Number: MFCD07374444
• PubChem SID: 164325097
• PubChem CID: 13707530

CALCULATED PROPERTIES

• Acid pKa: 3.8341756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4549224
• LogD (pH = 7.4): -0.12223636
• Log P: 3.1241174
• Molar Refractivity: 50.6126 cm^3
• Polarizability: 18.724833 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%; 98%