2-(3-bromophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 266081
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C1(C(C1)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)
• InChIKey: WQKBKSZJAIBOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-bromophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11895900
• PubChem SID: 164321991
• PubChem CID: 22615200

CALCULATED PROPERTIES

• Acid pKa: 3.34828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60908216
• LogD (pH = 7.4): -0.669392
• Log P: 2.7460263
• Molar Refractivity: 52.3093 cm^3
• Polarizability: 20.337797 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): 2.811

Product Information

• Purity: 95%