2-bromo-4-methoxy-6-nitrophenol

• ChemBase ID: 42754
• Molecular Formular: C7H6BrNO4
• Molecular Mass: 248.03084
• Monoisotopic Mass: 246.94801968
• SMILES: c1c(cc(c(c1Br)O)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6BrNO4/c1-13-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
• InChIKey: GAVVLRJHVWIDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxy-6-nitrophenol
• IUPAC Traditional name: 2-bromo-4-methoxy-6-nitrophenol
• Synonyms: 3-Bromo-4-hydroxy-5-nitroanisole; 3-Bromo-2-hydroxy-5-methoxynitrobenzene; 2-Bromo-4-methoxy-6-nitrophenol; 2-Bromo-4-methoxy-6-nitrophenol; 2-Bromo-4-methoxy-6-nitrobenzenol; 2-溴-4-甲氧基-6-硝基苯酚

Database IDs

• CAS Number: 115929-59-4
• MDL Number: MFCD06797984
• PubChem SID: 162047517; 24883981
• PubChem CID: 11265140

CALCULATED PROPERTIES

• Acid pKa: 5.5506186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9480876
• LogD (pH = 7.4): 0.5951844
• Log P: 2.220746
• Molar Refractivity: 49.4496 cm^3
• Polarizability: 18.480396 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C; 116-120 °C(lit.); 116-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C7H6BrNO4

DETAILS

Sigma Aldrich - 653705

Packaging
1, 10 g in glass bottle