1-(2,4-difluoro-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 296220
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: CC(=O)c1ccc(c(c1F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)C
• InChI: InChI=1S/C9H8F2O2/c1-5(12)6-3-4-7(10)9(13-2)8(6)11/h3-4H,1-2H3
• InChIKey: KTZOZLGEZVDGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluoro-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-difluoro-3-methoxyphenyl)ethanone
• Synonyms: 2',4'-Difluoro-3'-methoxyacetophenone; 2',4'-二氟-3'-甲氧基苯乙酮

Database IDs

• CAS Number: 373603-19-1
• MDL Number: MFCD02258906
• PubChem SID: 180681751
• PubChem CID: 3850760

CALCULATED PROPERTIES

• Acid pKa: 15.238412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.658626
• LogD (pH = 7.4): 1.658626
• Log P: 1.658626
• Molar Refractivity: 43.3568 cm^3
• Polarizability: 16.075483 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4940

Safety Information

• 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%