2,6-dibromo-4-nitrophenol

• ChemBase ID: 84117
• Molecular Formular: C6H3Br2NO3
• Molecular Mass: 296.90092
• Monoisotopic Mass: 294.84796696
• SMILES: [N+](=O)(c1cc(c(c(c1)Br)O)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
• InChIKey: WBHYZUAQCSHXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-nitrophenol
• IUPAC Traditional name: 2,6-dibromo-4-nitrophenol
• Synonyms: 2,6-Dibromo-4-nitrophenol; 2,6-Dibromo-4-nitrophenol; 2,6-二溴-4-硝基苯酚

Database IDs

• CAS Number: 99-28-5
• EC Number: 202-744-3
• MDL Number: MFCD00007334
• Beilstein Number: 1245050
• PubChem SID: 24893846; 162071233
• PubChem CID: 7429

CALCULATED PROPERTIES

• Acid pKa: 4.4017487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0647502
• LogD (pH = 7.4): 1.170468
• Log P: 3.1471698
• Molar Refractivity: 49.605 cm^3
• Polarizability: 19.106676 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 °C (dec.)(lit.); ca 145°C dec.

Safety Information

• RTECS: SK8025000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 98%
• Linear Formula: Br2C6H2(NO2)OH

DETAILS

Sigma Aldrich - D42178

Packaging
10, 50 g in glass bottle