2-bromo-6-nitrophenol

• ChemBase ID: 19113
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1ccc(c(c1[N+](=O)[O-])O)Br
• Canonical SMILES: [O-][N+](=O)c1cccc(c1O)Br
• InChI: InChI=1S/C6H4BrNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H
• InChIKey: VEJSIOPQKQXJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitrophenol
• IUPAC Traditional name: 2-bromo-6-nitrophenol
• Synonyms: 2-Bromo-6-nitrophenol; 3-Bromo-2-hydroxynitrobenzene; 2-Bromo-6-nitrophenol 98%; 2-Bromo-6-nitrophenol; 2-nitro-6-bromo-phenol 2-Bromo-6-nitrophenol; 2-溴-6-硝基酚; 2-溴-6-硝基苯酚

Database IDs

• CAS Number: 13073-25-1
• MDL Number: MFCD02683216
• PubChem SID: 24885109; 24883263; 160982420
• PubChem CID: 13545453

CALCULATED PROPERTIES

• Acid pKa: 5.354111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0044944
• LogD (pH = 7.4): 0.65754735
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.918012 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69°C; 66-70 °C(lit.); 66-70°C; 67-72 °C
• Hydrophobicity(logP): 2.541

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4BrNO3

DETAILS

Sigma Aldrich - 643378

Packaging
5, 25 g in glass bottle