1-(4-bromophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 253681
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C1(CC1)(C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: BYJIXWOWTNEVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-bromophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 345965-52-8
• MDL Number: MFCD07374439
• PubChem SID: 164309591
• PubChem CID: 16227966

CALCULATED PROPERTIES

• Acid pKa: 3.2197688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7563189
• LogD (pH = 7.4): -0.42687842
• Log P: 3.0150213
• Molar Refractivity: 52.2617 cm^3
• Polarizability: 20.336155 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%; 98%