2-chloro-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 82688
• Molecular Formular: C6H7ClO2
• Molecular Mass: 146.57158
• Monoisotopic Mass: 146.01345714
• SMILES: O=C1C(=C(O)CCC1)Cl
• Canonical SMILES: ClC1=C(O)CCCC1=O
• InChI: InChI=1S/C6H7ClO2/c7-6-4(8)2-1-3-5(6)9/h8H,1-3H2
• InChIKey: ZJPMFCHLKVIZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 2-chloro-3-hydroxycyclohex-2-en-1-one
• Synonyms: 2-chloro-3-hydroxycyclohex-2-en-1-one

Database IDs

• CAS Number: 89466-67-1
• MDL Number: MFCD00174264
• PubChem SID: 162069807
• PubChem CID: 2778951

CALCULATED PROPERTIES

• Acid pKa: 7.1384735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0383476
• LogD (pH = 7.4): 0.5972613
• Log P: 1.0482157
• Molar Refractivity: 36.1783 cm^3
• Polarizability: 13.428092 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true