2-bromo-5-nitropyridine

• ChemBase ID: 16372
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1(cnc(cc1)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3BrN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H
• InChIKey: HUUFTVUBFFESEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitropyridine
• IUPAC Traditional name: 2-bromo-5-nitropyridine
• Synonyms: 2-Bromo-5-nitropyridine; 5-Nitro-2-bromopyridine; NSC 73702; 2-Bromo-5-nitropyridine; 2-溴-5-硝基吡啶

Database IDs

• CAS Number: 4487-59-6
• EC Number: 224-777-2
• MDL Number: MFCD00006222
• Beilstein Number: 120901
• PubChem SID: 160979679; 24859471
• PubChem CID: 78240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6698322
• LogD (pH = 7.4): 1.6698322
• Log P: 1.6698322
• Molar Refractivity: 38.6866 cm^3
• Polarizability: 14.474131 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hot Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 134-136°C; 136-140°C; 139-141 °C(lit.); 139-141°C
• Boiling Point: 145-147 °C/10 mmHg(lit.); 145-147°C/10mm; 145-147°C/10mm
• Hydrophobicity(logP): 1.46

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/37/38; 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C5H3BrN2O2

DETAILS

Sigma Aldrich - 324833

Packaging
1, 5 g in glass bottle