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

• ChemBase ID: 6709
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(cc(c(cc1)OC)F)C(=O)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
• InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-methoxyphenyl)ethanone
• Synonyms: 3′-Fluoro-4′-methoxyacetophenone; 3-FLUORO-4-METHOXYACETOPHENONE; 1-(3-fluoro-4-methoxyphenyl)ethanone; 1-(3-Fluoro-4-methoxyphenyl)-1-ethanone; 3'-Fluoro-4'-methoxyacetophenone; 3'-Fluoro-4'-methoxyacetophenone; 3'-Fluoro-4'-methoxyacetophenone 98%; 1-(3-fluoro-4-methoxyphenyl)ethan-1-one; 3′-氟-4′-甲氧基苯乙酮; 3'-氟-4'-甲氧基苯乙酮

Database IDs

• CAS Number: 455-91-4
• EC Number: 207-253-8
• MDL Number: MFCD00026219
• Beilstein Number: 2084062
• PubChem SID: 24862265; 160970016
• PubChem CID: 96828

CALCULATED PROPERTIES

• Acid pKa: 16.059675
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.515924
• LogD (pH = 7.4): 1.515924
• Log P: 1.515924
• Molar Refractivity: 43.1404 cm^3
• Polarizability: 16.279453 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 90-93°C; 90-94°C; 92 - 94°C; 92-94 °C(lit.)
• Boiling Point: 147-148 °C/20 mmHg(lit.); 147-148°C/20mm; 147-148°C/20mm
• Hydrophobicity(logP): 1.786

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: > 95%; 95%; 97%; 98%; 99%
• Linear Formula: FC6H3(OCH3)COCH3

DETAILS

MP Biomedicals - 05220961

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 361836

Packaging
5 g in glass bottle