1-(2-fluoro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 6708
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1c(cc(c(c1)C(=O)C)F)OC
• Canonical SMILES: COc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C9H9FO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
• InChIKey: PIRRWUMTIBFCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4-methoxyphenyl)ethanone
• Synonyms: 2'-Fluoro-4'-methoxyacetophenone; 2'-Fluoro-4'-methoxyacetophenone; 2′-Fluoro-4′-methoxyacetophenone; 4-Acetyl-3-fluoroanisole; 1-(2-Fluoro-4-methoxyphenyl)ethan-1-one; 2'-Fluoro-4'-methoxyacetophenone 98%; 1-(2-fluoro-4-methoxyphenyl)ethanone; 2'-氟-4'-甲氧基苯乙酮; 2′-氟-4′-甲氧基苯乙酮

Database IDs

• CAS Number: 74457-86-6
• MDL Number: MFCD00042290
• Beilstein Number: 3539992
• PubChem SID: 160970015; 24859991
• PubChem CID: 592821

CALCULATED PROPERTIES

• Acid pKa: 15.476736
• 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: 16.2805 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C; 51-53°C; 52-54 °C(lit.)
• Boiling Point: 80-85°C/0.1mm; 80-85°C/0.1mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 98%; 99%
• Linear Formula: FC6H3(OCH3)COCH3

DETAILS

Apollo Scientific Ltd - PC3817B

Precursor to phenethylthiazolythiourea (PETT) derivatives as potential HIV-1 reverse transcriptase inhibitors see: J. Med. Chem., 39, 4261, (1996).

Sigma Aldrich - 331686

Packaging
1, 5 g in glass bottle