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

• ChemBase ID: 90657
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: OC(=O)C1(c2ccccc2Br)CC1
• Canonical SMILES: OC(=O)C1(CC1)c1ccccc1Br
• InChI: InChI=1S/C10H9BrO2/c11-8-4-2-1-3-7(8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: BJFFZQJYJMQPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-bromophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-(2-bromophenyl)cyclopropane; 1-(1-Carboxycycloprop-1-yl)-2-bromobenzene; 1-(2-Bromophenyl)cyclopropane-1-carboxylic acid; 1-(2-bromophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124276-87-5
• PubChem SID: 162077433
• PubChem CID: 20026176

CALCULATED PROPERTIES

• Acid pKa: 3.1610136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70119303
• LogD (pH = 7.4): -0.43703043
• Log P: 3.0150213
• Molar Refractivity: 52.2617 cm^3
• Polarizability: 20.336931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 98%