1-(4-fluoro-3-methylphenyl)ethan-1-one

• ChemBase ID: 70086
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: C(=O)(C)c1cc(c(cc1)F)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C9H9FO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
• InChIKey: SMSVMBMJEYTUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-3-methylphenyl)ethanone
• Synonyms: 1-(4-fluoro-3-methylphenyl)ethan-1-one; 1-(4-Fluoro-3-methylphenyl)ethanone; 4'-Fluoro-3'-methylacetophenone; 4-Fluoro-3-Methylacetophenone; 4'-氟-3'-甲基苯乙酮, JRD

Database IDs

• CAS Number: 369-32-4
• MDL Number: MFCD04972879
• PubChem SID: 162035811
• PubChem CID: 289328

CALCULATED PROPERTIES

• Acid pKa: 16.181206
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1870167
• LogD (pH = 7.4): 2.1870167
• Log P: 2.1870167
• Molar Refractivity: 41.7184 cm^3
• Polarizability: 15.4916 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5128
• Hydrophobicity(logP): 2.299

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%