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

• ChemBase ID: 19154
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(C)c1c(O)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
• InChIKey: HQCCNFFIOWYINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-hydroxyphenyl)ethanone
• Synonyms: 1-(5-Bromo-2-hydroxyphenyl)ethanone; 2-hydroxy-5-bromoacetophenone; 5′-Bromo-2′-hydroxyacetophenone; 5'-Bromo-2'-hydroxyacetophenone; 5′-溴-2′-羟基苯乙酮

Database IDs

• CAS Number: 1450-75-5
• MDL Number: MFCD00191850
• PubChem SID: 160982461; 24863962
• PubChem CID: 95991

CALCULATED PROPERTIES

• Acid pKa: 8.707902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6458137
• LogD (pH = 7.4): 2.6253738
• Log P: 2.6460807
• Molar Refractivity: 46.0645 cm^3
• Polarizability: 17.552078 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C(lit.); 58-61°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: KM5556350
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 98%
• Linear Formula: BrC6H3(OH)COCH3

DETAILS

Sigma Aldrich - 383406

Packaging
10 g in glass bottle