1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 6656
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(ccc(c(c1)C(=O)C)O)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
• InChIKey: KOFFXZYMDLWRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(5-fluoro-2-hydroxyphenyl)ethan-1-one; 5'-Fluoro-2'-hydroxyacetophenone; 1-(5-Fluoro-2-hydroxyphenyl)ethanone; 5'-Fluoro-2'-hydroxyacetophenone 98%; 5′-Fluoro-2′-hydroxyacetophenone; 5'-Fluoro-2'-hydroxyacetophenone; 5'-氟-2'-羟基苯乙酮

Database IDs

• CAS Number: 394-32-1
• EC Number: 206-893-5
• MDL Number: MFCD00011668
• Beilstein Number: 2359087
• PubChem SID: 24854856; 160969963
• PubChem CID: 95992

CALCULATED PROPERTIES

• Acid pKa: 8.866004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0198443
• LogD (pH = 7.4): 2.0055332
• Log P: 2.02003
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.389571 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.); 56-58°C; 56-58°C
• Boiling Point: 65-66 °C/8 mmHg(lit.); 65-66°C/8mm; 65-66°C/8mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: AM8502300
• 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: H302-H315-H319-H335; 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 - 247170

Packaging
1, 5 g in glass bottle