2-chlorocyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 252315
• Molecular Formular: C7H9ClO2
• Molecular Mass: 160.59816
• Monoisotopic Mass: 160.02910721
• SMILES: C1(=C(Cl)CCCC1)C(=O)O
• Canonical SMILES: ClC1=C(CCCC1)C(=O)O
• InChI: InChI=1S/C7H9ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H2,(H,9,10)
• InChIKey: ZODRKAXSGHOHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: 2-chlorocyclohex-1-ene-1-carboxylic acid
• Synonyms: 2-chlorocyclohex-1-ene-1-carboxylic acid

Database IDs

• CAS Number: 56475-13-9
• MDL Number: MFCD05669849
• PubChem SID: 164308225
• PubChem CID: 4527166

CALCULATED PROPERTIES

• Acid pKa: 3.8792074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19565718
• LogD (pH = 7.4): -1.4028096
• Log P: 1.8213998
• Molar Refractivity: 39.592 cm^3
• Polarizability: 15.070168 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%