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

• ChemBase ID: 100873
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: O=C(c1c(ccc(c1)F)O)CBr
• Canonical SMILES: Oc1ccc(cc1C(=O)CBr)F
• InChI: InChI=1S/C8H6BrFO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
• InChIKey: QFYYHGPQMZTLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 2-Bromo-5'-fluoro-2'-hydroxyacetophenone; 5-Fluoro-2-hydroxyphenacyl bromide; 2-Bromo-1-(5-fluoro-2-hydroxyphenyl)ethanone; 5-Fluoro-2-hydroxyphenacyl bromide; 2-Bromo-5′-fluoro-2′-hydroxyacetophenone; 2-溴-1-(5-氟-2-羟基苯基)乙酮; 5-氟-2-羟基苯甲酰甲基溴; 2-溴-5′-氟-2′-羟基苯乙酮

Database IDs

• CAS Number: 126581-65-5
• MDL Number: MFCD03094564
• PubChem SID: 24884645; 162087431
• PubChem CID: 2778875

CALCULATED PROPERTIES

• Acid pKa: 9.810239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.742848
• LogD (pH = 7.4): 2.741196
• Log P: 2.7428691
• Molar Refractivity: 46.3948 cm^3
• Polarizability: 17.340109 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91 °C; 87-91°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrFO2

DETAILS

Sigma Aldrich - 663581

Packaging
1, 5 g in glass bottle