1-(2,5-difluorophenyl)ethan-1-one

• ChemBase ID: 8594
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1(ccc(c(c1)C(=O)C)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H6F2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
• InChIKey: HLAFIZUVVWJAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-difluorophenyl)ethanone
• Synonyms: 2',5'-Difluoroacetophenone 98%; 2′,5′-Difluoroacetophenone; 2',5'-Difluoroacetophenone; 2',5'-Difluoroacetophenone; 1-(2,5-difluorophenyl)ethanone; 2′,5′-二氟苯乙酮; 2',5'-二氟苯乙酮

Database IDs

• CAS Number: 1979-36-8
• EC Number: 217-837-4
• MDL Number: MFCD00009898
• Beilstein Number: 2963573
• PubChem SID: 24856001; 160971901
• PubChem CID: 74794

CALCULATED PROPERTIES

• Acid pKa: 15.034379
• 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: 13.5125265 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-191°C; 190-191°C
• Flash Point: 110°C; 113 °C; 235.4 °F; 70°C(158°F)
• Density: 1.233; 1.233 g/mL at 25 °C(lit.)
• Refractive Index: 1.4882; n20/D 1.4882(lit.)
• Hydrophobicity(logP): 1.519

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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%; 98%
• Linear Formula: F2C6H3COCH3

DETAILS

Sigma Aldrich - 264261

Packaging
1 g in glass bottle