4,4-difluorocyclohexan-1-one

• ChemBase ID: 18101
• Molecular Formular: C6H8F2O
• Molecular Mass: 134.1239264
• Monoisotopic Mass: 134.05432132
• SMILES: C1(=O)CCC(CC1)(F)F
• Canonical SMILES: O=C1CCC(CC1)(F)F
• InChI: InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2
• InChIKey: NYYSPVRERVXMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorocyclohexan-1-one
• IUPAC Traditional name: 4,4-difluorocyclohexan-1-one
• Synonyms: 4,4-Difluorocyclohexanone; 1,1,-Difluoro-4-oxocyclohexane; 4,4-Difluorocyclohexan-1-one; 4,4-Difluorocyclohexanone; 4,4-二氟环已酮; 4,4-二氟环己酮

Database IDs

• CAS Number: 22515-18-0
• MDL Number: MFCD08146635
• PubChem SID: 160981408
• PubChem CID: 15789092

CALCULATED PROPERTIES

• Acid pKa: 15.762159
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.97505045
• LogD (pH = 7.4): 0.97505045
• Log P: 0.97505045
• Molar Refractivity: 28.8432 cm^3
• Polarizability: 10.761178 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37°C; 34-40°C; 35 - 40°C; 35-36°C; 35-40 °C
• Flash Point: 149 °F; 56°C; 65 °C
• Hydrophobicity(logP): 0.251

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8F2O

DETAILS

Sigma Aldrich - 711403

Packaging
250 mg in glass bottle