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

• ChemBase ID: 254109
• Molecular Formular: C12H13BrO2
• Molecular Mass: 269.13442
• Monoisotopic Mass: 268.00989166
• SMILES: C1(C(=O)O)(c2ccc(cc2)Br)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
• InChIKey: UALMMAIHRMKFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-bromophenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 143328-24-9
• MDL Number: MFCD00455267
• PubChem SID: 164310019
• PubChem CID: 824992

CALCULATED PROPERTIES

• Acid pKa: 3.4628181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.876768
• LogD (pH = 7.4): 0.51799875
• Log P: 3.9041588
• Molar Refractivity: 61.4637 cm^3
• Polarizability: 23.963345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.739

Product Information

• Purity: 95%