3-chloro-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 86903
• Molecular Formular: C8H11ClO
• Molecular Mass: 158.62534
• Monoisotopic Mass: 158.04984265
• SMILES: O=C1C=C(CC(C1)(C)C)Cl
• Canonical SMILES: ClC1=CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3
• InChIKey: PJYTYJGMJDIKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-chloro-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-chloro-5,5-dimethylcyclohex-2-en-1-one; 3-Chloro-5,5-dimethyl-2-cyclohexen-1-one; 3-chloro-5,5-dimethylcyclohex-2-enone; 3-氯-5,5-二甲基-2-环己烯-1-酮

Database IDs

• CAS Number: 17530-69-7
• MDL Number: MFCD00051620
• Beilstein Number: 1099253
• PubChem SID: 162074019
• PubChem CID: 140243

CALCULATED PROPERTIES

• Acid pKa: 18.321924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1539397
• LogD (pH = 7.4): 2.1539397
• Log P: 2.1539397
• Molar Refractivity: 43.2346 cm^3
• Polarizability: 16.405296 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-46°C/0.1mm
• Density: 1.084

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%