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

• ChemBase ID: 279720
• Molecular Formular: C13H15BrO2
• Molecular Mass: 283.161
• Monoisotopic Mass: 282.02554172
• SMILES: C1(C(=O)O)(c2cc(Br)ccc2)CCCCC1
• Canonical SMILES: Brc1cccc(c1)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C13H15BrO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
• InChIKey: LADNJYDIETWEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(3-bromophenyl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD08444820
• PubChem SID: 164335630
• PubChem CID: 16228256

CALCULATED PROPERTIES

• Acid pKa: 3.540094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3956304
• LogD (pH = 7.4): 0.9857078
• Log P: 4.348727
• Molar Refractivity: 66.0647 cm^3
• Polarizability: 25.78254 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 4.298

Product Information

• Purity: 95%