1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 8588
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1c(cc(c(c1C(=O)C)O)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6F2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
• InChIKey: MCDJUVXLLXTCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-difluoro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one; 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one; 2-Acetyl-4,6-difluorophenol; 3',5'-Difluoro-2'-hydroxyacetophenone 98%; 3',5'-Difluoro-2'-hydroxyacetophenone; 3',5'-Difluoro-2'-hydroxyacetophenone; 3',5'-二氟-2'-羟基苯乙酮

Database IDs

• CAS Number: 140675-42-9
• MDL Number: MFCD00042476
• PubChem SID: 160971895
• PubChem CID: 2736976

CALCULATED PROPERTIES

• Acid pKa: 7.9229646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.16111
• LogD (pH = 7.4): 2.049989
• Log P: 2.162732
• Molar Refractivity: 38.8745 cm^3
• Polarizability: 14.2098 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109°C; 108-110°C; 109 - 110°C
• Hydrophobicity(logP): 2.032

Safety Information

• Storage Warning: 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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%