1-(3-bromo-5-chloro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 75236
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: O=C(c1c(c(cc(c1)Cl)Br)O)C
• Canonical SMILES: Clc1cc(Br)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6BrClO2/c1-4(11)6-2-5(10)3-7(9)8(6)12/h2-3,12H,1H3
• InChIKey: FFAVKFQPEOGJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(3-Bromo-5-chloro-2-hydroxyphenyl)ethan-1-one; 3'-Bromo-5'-chloro-2'-hydroxyacetophenone; 1-(3-Bromo-5-chloro-2-hydroxyphenyl)ethanone; 5-Chloro-3-bromo-2-hydroxyacetophenone; 3′-Bromo-5′-chloro-2′-hydroxyacetophenone; 1-(3-溴-5-氯-2-羟基苯基)乙酮; 5-氯-3-溴-2-羟基苯乙酮; 3′-溴-5′-氯-2′-羟基苯乙酮

Database IDs

• CAS Number: 59443-15-1
• MDL Number: MFCD00857068
• PubChem SID: 162040154; 24878585
• PubChem CID: 2735546

CALCULATED PROPERTIES

• Acid pKa: 8.28346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.249417
• LogD (pH = 7.4): 3.1972334
• Log P: 3.2501254
• Molar Refractivity: 50.8693 cm^3
• Polarizability: 19.540216 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 97-99°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H2(Br)(OH)COCH3

DETAILS

Sigma Aldrich - 542121

Packaging
25 g in glass bottle