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

• ChemBase ID: 18340
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C1(CC1)(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H9FO2/c11-8-3-1-2-7(6-8)10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: OKOPJQWSINWAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 248588-33-2
• MDL Number: MFCD07374443
• PubChem SID: 160981647
• PubChem CID: 6484221

CALCULATED PROPERTIES

• Acid pKa: 3.805202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6917994
• LogD (pH = 7.4): -0.87101513
• Log P: 2.3889706
• Molar Refractivity: 44.8553 cm^3
• Polarizability: 17.187386 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.901

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%