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

• ChemBase ID: 90658
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: OC(=O)C1(c2cccc(c2)Br)CC1
• Canonical SMILES: Brc1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C10H9BrO2/c11-8-3-1-2-7(6-8)10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: MYDCJGVBYNDHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3-Bromophenyl)-1-carboxycyclopropane; 1-(1-Carboxycycloprop-1-yl)-3-bromobenzene; 1-(3-Bromophenyl)cyclopropane-1-carboxylic acid; 1-(3-bromophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124276-95-5
• MDL Number: MFCD07374441
• PubChem SID: 162077434
• PubChem CID: 16769729

CALCULATED PROPERTIES

• Acid pKa: 3.195919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.733896
• LogD (pH = 7.4): -0.43113658
• Log P: 3.0150213
• Molar Refractivity: 52.2617 cm^3
• Polarizability: 20.336178 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.621

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95%; 98%