2-bromo-4-nitrophenol

• ChemBase ID: 16233
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1c(cc(c(c1)O)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
• InChIKey: DCIPFSYBGTWYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitrophenol
• IUPAC Traditional name: 2-bromo-4-nitrophenol
• Synonyms: 2-Bromo-4-nitrophenol; 4-Hydroxy-3-bromonitrobenzene; 2-Bromo-4-nitrophenol; 2-溴-4-硝基苯酚

Database IDs

• CAS Number: 5847-59-6
• MDL Number: MFCD06656567
• Beilstein Number: 2441518
• PubChem SID: 160979540
• PubChem CID: 22109

CALCULATED PROPERTIES

• Acid pKa: 5.731367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1799686
• LogD (pH = 7.4): 0.8435405
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.914976 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C; 111-115 °C
• Hydrophobicity(logP): 2.541

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (T); 95%; 98%
• Empirical Formula (Hill Notation): C6H4BrNO3

DETAILS

Sigma Aldrich - 689858

Packaging
1, 5 g in glass bottle