1-[(4-chlorophenyl)methyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 246396
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: C1(C(=O)O)(CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO2/c12-9-3-1-8(2-4-9)7-11(5-6-11)10(13)14/h1-4H,5-7H2,(H,13,14)
• InChIKey: AEOJZEUDQMBIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]cyclopropane-1-carboxylic acid
• Synonyms: 1-[(4-chlorophenyl)methyl]cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11848885
• PubChem SID: 164302306
• PubChem CID: 65811626

CALCULATED PROPERTIES

• Acid pKa: 4.0319395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8160402
• LogD (pH = 7.4): 0.15441783
• Log P: 3.294882
• Molar Refractivity: 54.0447 cm^3
• Polarizability: 21.200943 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.96

Product Information

• Purity: 95%