1-bromocyclohexane-1-carboxylic acid

• ChemBase ID: 235755
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: C(=O)(C1(Br)CCCCC1)O
• Canonical SMILES: OC(=O)C1(Br)CCCCC1
• InChI: InChI=1S/C7H11BrO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5H2,(H,9,10)
• InChIKey: KHFXNUAYBKPUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-bromocyclohexane-1-carboxylic acid
• Synonyms: 1-bromocyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00086837
• PubChem SID: 164291665
• PubChem CID: 13411843

CALCULATED PROPERTIES

• Acid pKa: 3.2811613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3261934
• LogD (pH = 7.4): -0.90311193
• Log P: 2.526911
• Molar Refractivity: 41.4344 cm^3
• Polarizability: 16.313997 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%