1-(3,5-difluoro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 96784
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: Fc1c(c(cc(c1)C(=O)C)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)C
• InChI: InChI=1S/C9H8F2O2/c1-5(12)6-3-7(10)9(13-2)8(11)4-6/h3-4H,1-2H3
• InChIKey: OUJZNFJFMAKGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluoro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-difluoro-4-methoxyphenyl)ethanone
• Synonyms: 3',5'-Difluoro-4'-methoxyacetophenone; 1-(3,5-Difluoro-4-methoxyphenyl)ethan-1-one; 4-Acetyl-2,6-difluoroanisole; 3',5'-Difluoro-4'-methoxyacetophenone 98%; 3',5'-二氟-4'-甲氧苯乙酮

Database IDs

• CAS Number: 170570-79-3
• EC Number: None
• MDL Number: MFCD00236243
• PubChem SID: 162083432
• PubChem CID: 2736983

CALCULATED PROPERTIES

• Acid pKa: 15.842169
• 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: 16.074183 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31°C

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%