1-(2,3-difluorophenyl)ethan-1-one

• ChemBase ID: 8599
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1cc(c(c(c1)C(=O)C)F)F
• Canonical SMILES: CC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C8H6F2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
• InChIKey: PQUXFUBNSYCQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-difluorophenyl)ethanone
• Synonyms: 1-(2,3-Difluorophenyl)ethan-1-one; 2',3'-Difluoroacetophenone 98%; 2',3'-Difluoroacetophenone; 2',3'-Difluoroacetophenone; 1-(2,3-difluorophenyl)ethan-1-one; 2',3'-二氟苯乙酮

Database IDs

• CAS Number: 18355-80-1
• MDL Number: MFCD00061274
• Beilstein Number: 2963572
• PubChem SID: 160971906
• PubChem CID: 519550

CALCULATED PROPERTIES

• Acid pKa: 15.075176
• 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: 13.510123 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85°C/20mm; 85°C/20mm
• Refractive Index: 1.489; 1.4890
• Hydrophobicity(logP): 1.43

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%