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

• ChemBase ID: 254506
• Molecular Formular: C12H13BrO2
• Molecular Mass: 269.13442
• Monoisotopic Mass: 268.00989166
• SMILES: C1(C(=O)O)(c2cc(Br)ccc2)CCCC1
• Canonical SMILES: Brc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H13BrO2/c13-10-5-3-4-9(8-10)12(11(14)15)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,14,15)
• InChIKey: LYXFHQXQIYWCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3-bromophenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 143328-23-8
• MDL Number: MFCD00573784
• PubChem SID: 164310416
• PubChem CID: 15742725

CALCULATED PROPERTIES

• Acid pKa: 3.438972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8538966
• LogD (pH = 7.4): 0.5114285
• Log P: 3.9041588
• Molar Refractivity: 61.4637 cm^3
• Polarizability: 23.96337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.739

Product Information

• Purity: 95%