2-chlorocyclopent-1-ene-1-carboxylic acid

• ChemBase ID: 240802
• Molecular Formular: C6H7ClO2
• Molecular Mass: 146.57158
• Monoisotopic Mass: 146.01345714
• SMILES: C1(=C(Cl)CCC1)C(=O)O
• Canonical SMILES: ClC1=C(CCC1)C(=O)O
• InChI: InChI=1S/C6H7ClO2/c7-5-3-1-2-4(5)6(8)9/h1-3H2,(H,8,9)
• InChIKey: QEKNDKQAZIYRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001429
• PubChem SID: 164296712
• PubChem CID: 820096

CALCULATED PROPERTIES

• Acid pKa: 3.686639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43488306
• LogD (pH = 7.4): -1.9339758
• Log P: 1.3768312
• Molar Refractivity: 34.991 cm^3
• Polarizability: 13.25179 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%