5-bromo-2-nitropyridine

• ChemBase ID: 18839
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1(cnc(cc1)[N+](=O)[O-])Br
• Canonical SMILES: Brc1ccc(nc1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3BrN2O2/c6-4-1-2-5(7-3-4)8(9)10/h1-3H
• InChIKey: ATXXLNCPVSUCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39856-50-3
• MDL Number: MFCD00160411
• Beilstein Number: 120878
• PubChem SID: 24874130; 160982146
• PubChem CID: 817620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0587678
• LogD (pH = 7.4): 2.0587678
• Log P: 2.0587678
• Molar Refractivity: 38.1579 cm^3
• Polarizability: 14.436288 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 147-151°C; 148-150 °C(lit.); 148-150°C
• Hydrophobicity(logP): 1.46

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 520411

Packaging
1, 5 g in glass bottle