2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 278090
• Molecular Formular: C10H8ClFO2
• Molecular Mass: 214.6207232
• Monoisotopic Mass: 214.0196854
• SMILES: C1(C(C1)C(=O)O)c1c(F)cccc1Cl
• Canonical SMILES: OC(=O)C1CC1c1c(F)cccc1Cl
• InChI: InChI=1S/C10H8ClFO2/c11-7-2-1-3-8(12)9(7)5-4-6(5)10(13)14/h1-3,5-6H,4H2,(H,13,14)
• InChIKey: NVHNBFOVILMVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11936897
• PubChem SID: 164334000
• PubChem CID: 43810289

CALCULATED PROPERTIES

• Acid pKa: 3.5171466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7488361
• LogD (pH = 7.4): -0.64617336
• Log P: 2.7240202
• Molar Refractivity: 49.7077 cm^3
• Polarizability: 19.14374 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%