1-(4-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 18339
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C1(CC1)(C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: NGVPHOXWSFIYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-Fluoro-phenyl)-cyclopropanecarboxylic acid; 1-(4-fluorophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 773100-29-1
• MDL Number: MFCD06208777
• PubChem SID: 160981646
• PubChem CID: 6484220

CALCULATED PROPERTIES

• Acid pKa: 3.8051164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69171673
• LogD (pH = 7.4): -0.8710547
• Log P: 2.3889706
• Molar Refractivity: 44.8553 cm^3
• Polarizability: 17.187399 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.901

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%