1-(2-fluoro-6-hydroxyphenyl)ethan-1-one

• ChemBase ID: 100917
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: Oc1cccc(c1C(=O)C)F
• Canonical SMILES: CC(=O)c1c(O)cccc1F
• InChI: InChI=1S/C8H7FO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4,11H,1H3
• InChIKey: PSNPXFMLAVLPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-6-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-6-hydroxyphenyl)ethanone
• Synonyms: 2'-Fluoro-6'-hydroxyacetophenone; 1-(2-Fluoro-6-hydroxyphenyl)ethan-1-one; 2'-Fluoro-6'-hydroxyacetophenone; 1-(2-Fluoro-6-hydroxyphenyl)ethanone; 2'-氟-6'-羟基苯乙酮

Database IDs

• CAS Number: 93339-98-1
• EC Number: None
• MDL Number: MFCD01090995
• PubChem SID: 162086789
• PubChem CID: 2737324

CALCULATED PROPERTIES

• Acid pKa: 8.351736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0194242
• LogD (pH = 7.4): 1.9744003
• Log P: 2.02003
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.391051 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.534

Safety Information

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