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

• ChemBase ID: 255063
• Molecular Formular: C13H15BrO2
• Molecular Mass: 283.161
• Monoisotopic Mass: 282.02554172
• SMILES: C1(C(=O)O)(c2ccc(cc2)Br)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H15BrO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
• InChIKey: JJVXUXDLDJORKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(4-bromophenyl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 732308-80-4
• MDL Number: MFCD08442706
• PubChem SID: 164310973
• PubChem CID: 16769509

CALCULATED PROPERTIES

• Acid pKa: 3.5639386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4186
• LogD (pH = 7.4): 0.99344105
• Log P: 4.348727
• Molar Refractivity: 66.0647 cm^3
• Polarizability: 25.782515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.298

Product Information

• Purity: 95%