1-bromocyclopentane-1-carboxylic acid

• ChemBase ID: 235344
• Molecular Formular: C6H9BrO2
• Molecular Mass: 193.03846
• Monoisotopic Mass: 191.97859153
• SMILES: C(=O)(C1(Br)CCCC1)O
• Canonical SMILES: OC(=O)C1(Br)CCCC1
• InChI: InChI=1S/C6H9BrO2/c7-6(5(8)9)3-1-2-4-6/h1-4H2,(H,8,9)
• InChIKey: MUSCLEBGQGXIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19301875
• PubChem SID: 164291254
• PubChem CID: 13411841

CALCULATED PROPERTIES

• Acid pKa: 3.128538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26178074
• LogD (pH = 7.4): -1.3748485
• Log P: 2.0823424
• Molar Refractivity: 36.8334 cm^3
• Polarizability: 14.528747 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%