2-(2-bromophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 266564
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C1(C(C1)C(=O)O)c1c(Br)cccc1
• Canonical SMILES: OC(=O)C1CC1c1ccccc1Br
• InChI: InChI=1S/C10H9BrO2/c11-9-4-2-1-3-6(9)7-5-8(7)10(12)13/h1-4,7-8H,5H2,(H,12,13)
• InChIKey: SJXGNJABBYVEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2-bromophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(2-bromophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068266
• PubChem SID: 164322474
• PubChem CID: 43810295

CALCULATED PROPERTIES

• Acid pKa: 3.323546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58553874
• LogD (pH = 7.4): -0.6749802
• Log P: 2.7460263
• Molar Refractivity: 52.3093 cm^3
• Polarizability: 20.338493 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%