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

• ChemBase ID: 141193
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1cc(c(cc1Cl)C(=O)CBr)O
• Canonical SMILES: Oc1ccc(cc1C(=O)CBr)Cl
• InChI: InChI=1S/C8H6BrClO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
• InChIKey: XZTLAMYFEVPMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52727-99-8
• MDL Number: MFCD03789076
• PubChem SID: 24884648; 162235428
• PubChem CID: 2756885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2041733
• LogD (pH = 7.4): 3.2011719
• Log P: 3.2042117
• Molar Refractivity: 50.9832 cm^3
• Polarizability: 19.446753 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.550096

PROPERTIES

Physical Property

• Melting Point: 63-67 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrClO2

DETAILS

Sigma Aldrich - 663689

Packaging
1, 5 g in glass bottle