1-(3,4-difluorophenyl)ethan-1-one

• ChemBase ID: 8600
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1c(c(cc(c1)C(=O)C)F)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H6F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
• InChIKey: VWJSSJFLXRMYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)ethanone
• Synonyms: 3',4'-Difluoroacetophenone 99%; 1-(3,4-difluorophenyl)ethan-1-one; 3',4'-Difluoroacetophenone; 1-(3,4-Difluorophenyl)ethanone; 3',4'-Difluoroacetophenone; 3′,4′-Difluoroacetophenone; 3',4'-二氟代苯乙酮; 3′,4′-二氟苯乙酮

Database IDs

• CAS Number: 369-33-5
• EC Number: 206-717-7
• MDL Number: MFCD00009891
• Beilstein Number: 2206856
• PubChem SID: 160971907; 24856002
• PubChem CID: 123052

CALCULATED PROPERTIES

• Acid pKa: 15.936427
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8162972
• LogD (pH = 7.4): 1.8162972
• Log P: 1.8162972
• Molar Refractivity: 36.8936 cm^3
• Polarizability: 13.508098 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 20°C; 19-20 °C(lit.); 19-20°C; 19-20°C
• Boiling Point: 94-95 °C/13 mmHg(lit.); 94-95°C/13mm; 94-95°C/13mm; 94-96°C/13mm
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.246; 1.246 g/mL at 25 °C(lit.); 1.25
• Refractive Index: 1.4916; n20/D 1.4916(lit.)
• Hydrophobicity(logP): 1.899

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3COCH3

DETAILS

Sigma Aldrich - 264288

Packaging
1, 5 g in glass bottle