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

• ChemBase ID: 6657
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1c(cc(c(c1)C(=O)C)O)F
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
• InChIKey: HLTBTUXAMVOKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 4'-Fluoro-2'-hydroxyacetophenone; 4'-Fluoro-2'-hydroxyacetophenone; 4′-Fluoro-2′-hydroxyacetophenone; 1-(4-Fluoro-2-hydroxyphenyl)ethanone; 1-(4-Fluoro-2-hydroxyphenyl)ethan-1-one; 4'-Fluoro-2'-hydroxyacetophenone 98%; 4'-氟-2'-羟基苯乙酮

Database IDs

• CAS Number: 1481-27-2
• MDL Number: MFCD00143203
• Beilstein Number: 2249799
• PubChem SID: 24870373; 160969964
• PubChem CID: 2737326

CALCULATED PROPERTIES

• Acid pKa: 8.143565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0190523
• LogD (pH = 7.4): 1.9486033
• Log P: 2.02003
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.389054 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 28-31°C; 29-34°C; 31-35 °C(lit.)
• Boiling Point: 65°C/2mm; 65°C/2mm
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C

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: 97+%; 98%
• Linear Formula: FC6H3(OH)COCH3

DETAILS

Sigma Aldrich - 466964

Packaging
5 g in glass bottle
Application
Used recently in the preparation of medicinally active benzo[b]furans and thiophenes.1