2-fluorocyclohexan-1-one

• ChemBase ID: 16349
• Molecular Formular: C6H9FO
• Molecular Mass: 116.1334632
• Monoisotopic Mass: 116.06374313
• SMILES: C1CCC(C(=O)C1)F
• Canonical SMILES: FC1CCCCC1=O
• InChI: InChI=1S/C6H9FO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
• InChIKey: VQYOFTVCYSPHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorocyclohexan-1-one
• IUPAC Traditional name: 2-fluorocyclohexan-1-one
• Synonyms: 2-Fluorocyclohexanone; 2-Fluorocyclohexanone; 2-氟环己酮; 邻氟环己酮

Database IDs

• CAS Number: 694-82-6
• MDL Number: MFCD01076476
• PubChem SID: 160979656
• PubChem CID: 11829404

CALCULATED PROPERTIES

• Acid pKa: 17.189426
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5082201
• LogD (pH = 7.4): 1.5082201
• Log P: 1.5082201
• Molar Refractivity: 28.0475 cm^3
• Polarizability: 10.8811245 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111°C/70mm; 111-110 °C/70 mmHg; 78°C/17mm
• Flash Point: 159.8 °F; 71 °C; 71°C(160°F)
• Density: 1.040 g/mL at 25 °C; 1.08
• Refractive Index: 1.4440; n20/D 1.040

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36-43-52/53
• Safety Statements: 26-36/37; 26-36/37-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H317-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H9FO

DETAILS

Sigma Aldrich - 694533

Packaging
1 g in glass bottle
250 mg in glass bottle