5-bromo-3-nitropyridine-2-carbonitrile

• ChemBase ID: 18105
• Molecular Formular: C6H2BrN3O2
• Molecular Mass: 228.00298
• Monoisotopic Mass: 226.93303832
• SMILES: c1(c(cc(cn1)Br)[N+](=O)[O-])C#N
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1C#N
• InChI: InChI=1S/C6H2BrN3O2/c7-4-1-6(10(11)12)5(2-8)9-3-4/h1,3H
• InChIKey: OBVYONPVHIOJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-3-nitropyridine-2-carbonitrile
• Synonyms: 5-Bromo-2-cyano-3-nitropyridine; 5-bromo-3-nitropyridine-2-carbonitrile; 5-Bromo-3-nitropyridine-2-carbonitrile; 5-Bromo-3-nitropyridine-2-carbonitrile; 5-溴-2-氰基-3-硝基吡啶

Database IDs

• CAS Number: 573675-25-9
• MDL Number: MFCD06657551
• PubChem SID: 24884173; 160981412
• PubChem CID: 2769698

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7062567
• LogD (pH = 7.4): 1.7062567
• Log P: 1.7062567
• Molar Refractivity: 43.194 cm^3
• Polarizability: 16.309881 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-106 °C; 101-106°C
• Hydrophobicity(logP): 0.852

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21-25-37/38-41
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H2BrN3O2

DETAILS

Sigma Aldrich - 662968

Packaging
5, 25 g in glass bottle