1-(2,6-difluoro-3-methylphenyl)ethan-1-one

• ChemBase ID: 93127
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: Fc1c(c(ccc1C)F)C(=O)C
• Canonical SMILES: CC(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C9H8F2O/c1-5-3-4-7(10)8(6(2)12)9(5)11/h3-4H,1-2H3
• InChIKey: BLSXKYBXBXVYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluoro-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-difluoro-3-methylphenyl)ethanone
• Synonyms: 2',6'-Difluoro-3'-methylacetophenone; 2',6'-Difluoro-3'-methylacetophenone; 2',6'-二氟-3'-甲基苯乙酮

Database IDs

• CAS Number: 261763-31-9
• EC Number: None
• MDL Number: MFCD01631339
• PubChem SID: 162079812
• PubChem CID: 2774132

CALCULATED PROPERTIES

• Acid pKa: 14.53331
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3297186
• LogD (pH = 7.4): 2.3297186
• Log P: 2.3297186
• Molar Refractivity: 41.9348 cm^3
• Polarizability: 15.25607 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%