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

• ChemBase ID: 6706
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(cc(c(cc1)O)F)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)O
• InChI: InChI=1S/C8H7FO2/c1-5(10)6-2-3-8(11)7(9)4-6/h2-4,11H,1H3
• InChIKey: GSWTXZXGONEVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-hydroxyphenyl)ethanone
• Synonyms: 1-(3-Fluoro-4-hydroxyphenyl)-1-ethanone; 3'-Fluoro-4'-hydroxyacetophenone; 3'-Fluoro-4'-hydroxyacetophenone; 1-(3-fluoro-4-hydroxyphenyl)ethan-1-one; 1-(3-Fluoro-4-hydroxy-phenyl)-ethanone; 3'-氟-4'-羟基苯乙酮

Database IDs

• CAS Number: 403-14-5
• EC Number: 000-000-0
• MDL Number: MFCD00215840
• Beilstein Number: 1936529
• PubChem SID: 160970013
• PubChem CID: 2737325

CALCULATED PROPERTIES

• Acid pKa: 6.7701783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3475176
• LogD (pH = 7.4): 0.6640731
• Log P: 1.3700299
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.38764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 125 °C; 125 - 127°C; 127-129°C; 127-129°C
• Hydrophobicity(logP): 1.524

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: > 95%; 95%; 97%; 98%; 98+%