1-(5-bromo-2-hydroxy-3-nitrophenyl)ethan-1-one

• ChemBase ID: 145619
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: CC(=O)c1cc(cc(c1O)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6BrNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
• InChIKey: CLNIBJASCGZXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-hydroxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone
• Synonyms: 3-Bromo-6-hydroxy-5-nitroacetophenone; 5′-Bromo-2′-hydroxy-3′-nitroacetophenone; 3'-Bromo-6'-hydroxy-5'-nitroacetophenone; 5'-Bromo-2'-hydroxy-3'-nitroacetophenone; 1-(5-Bromo-2-hydroxy-3-nitrophenyl)ethanone; 3-溴-6-羟基-5-硝基苯乙酮; 5′-溴-2′-羟基-3′-硝基苯乙酮; 5'-溴-2'-羟基-3'-硝基乙酰苯

Database IDs

• CAS Number: 70978-54-0
• MDL Number: MFCD01631134
• PubChem SID: 24878019; 162239824
• PubChem CID: 689071

CALCULATED PROPERTIES

• Acid pKa: 5.999984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4682574
• LogD (pH = 7.4): 1.2762686
• Log P: 2.5860648
• Molar Refractivity: 52.385 cm^3
• Polarizability: 19.671446 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.); 129-132°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H2(NO2)(OH)COCH3

DETAILS

Sigma Aldrich - 534153

Packaging
25 g in glass bottle