5-bromo-2-methoxy-3-nitropyridine

• ChemBase ID: 29722
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])OC)Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1OC
• InChI: InChI=1S/C6H5BrN2O3/c1-12-6-5(9(10)11)2-4(7)3-8-6/h2-3H,1H3
• InChIKey: YRVHFGOAEVWBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-methoxy-3-nitropyridine
• Synonyms: 5-Bromo-2-methoxy-3-nitropyridine; 5-Bromo-2-methoxy-3-nitropyridine; 5-溴-2-甲氧基-3-硝基吡啶

Database IDs

• CAS Number: 152684-30-5
• MDL Number: MFCD07374968
• PubChem SID: 160993029
• PubChem CID: 15645664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9010965
• LogD (pH = 7.4): 1.9010965
• Log P: 1.9010965
• Molar Refractivity: 44.6211 cm^3
• Polarizability: 16.996256 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90°C; 91 - 92 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >97%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrN2O3

DETAILS

Sigma Aldrich - ADE000429

Other Notes
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Legal Information
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