1-(3,5-difluorophenyl)ethan-1-one

• ChemBase ID: 8601
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: c1(cc(cc(c1)C(=O)C)F)F
• Canonical SMILES: CC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C8H6F2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
• InChIKey: OXJLDNSPGPBDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-difluorophenyl)ethanone
• Synonyms: 3',5'-Difluoroacetophenone 98%; 3',5'-Difluoroacetophenone; 3′,5′-Difluoroacetophenone; 3',5'-Difluoroacetophenone; 1-(3,5-difluorophenyl)ethan-1-one; 3′,5′-二氟苯乙酮; 3,5-二氟苯乙酮

Database IDs

• CAS Number: 123577-99-1
• MDL Number: MFCD00042489
• Beilstein Number: 6798740
• PubChem SID: 160971908; 24878522
• PubChem CID: 518596

CALCULATED PROPERTIES

• Acid pKa: 15.623073
• 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: 13.510747 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 35-38°C; 37-41°C
• Boiling Point: 94-95°C/13mm; 94-95°C/13mm
• Flash Point: 179.6 °F; 82 °C; 82°C(179°F)
• Refractive Index: 1.4876
• Hydrophobicity(logP): 1.969

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
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 541168

Packaging
5 g in glass bottle