4-bromo-2-nitrophenol

• ChemBase ID: 68073
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1(c(cc(cc1)Br)[N+](=O)[O-])O
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
• InChIKey: CUTFAPGINUFNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitrophenol
• IUPAC Traditional name: 4-bromo-2-nitrophenol
• Synonyms: 4-Bromo-2-nitrophenol; 4-Bromo-2-nitrophenol; 4-Bromo-2-nitrophenol 98%; 4-溴-2-硝基苯酚

Database IDs

• CAS Number: 7693-52-9
• EC Number: 231-707-4
• MDL Number: MFCD00082540
• PubChem SID: 162033805; 24858754
• PubChem CID: 24364

CALCULATED PROPERTIES

• Acid pKa: 6.186985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2980363
• LogD (pH = 7.4): 1.2003952
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.911321 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88.4-88.7°C; 88-91°C; 90-94 °C(lit.)
• Hydrophobicity(logP): 2.821

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: SJ8370000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H319-H330-H335; H330-H315-H319-H335-H303
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P260-P304+P340-P305+P351+P338-P320-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: BrC6H3(NO2)OH

DETAILS

Sigma Aldrich - 309877

Packaging
5, 25 g in glass bottle