2-(3-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 264412
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C1(C(C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1)F
• InChI: InChI=1S/C10H9FO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)
• InChIKey: WRSJNCVKPWFCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-fluorophenyl)cyclopropane-1-carboxylic acid; 2-(3-Fluoro-phenyl)-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1157561-41-5
• MDL Number: MFCD12068231
• PubChem SID: 164320322
• PubChem CID: 21864659

CALCULATED PROPERTIES

• Acid pKa: 3.936916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5498415
• LogD (pH = 7.4): -1.0741526
• Log P: 2.1199756
• Molar Refractivity: 44.9029 cm^3
• Polarizability: 17.189072 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%; 97%