2,6-dichloro-3-nitropyridine

• ChemBase ID: 13687
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: c1(c(nc(cc1)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C5H2Cl2N2O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H
• InChIKey: SHCWQWRTKPNTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-nitropyridine
• IUPAC Traditional name: 2,6-dichloro-3-nitropyridine
• Synonyms: 2,6-Dichloro-3-nitropyridine; 2,6-Dichloro-3-nitropyridine; 3-Nitro-2,6-dichloropyridine; 2.6-二氯-3-硝基吡啶; 2,6-二氯-3-硝基吡啶

Database IDs

• CAS Number: 16013-85-7; 13901-10-5
• EC Number: 240-151-1
• MDL Number: MFCD00006234
• Beilstein Number: 1619741
• PubChem SID: 160976994; 24851601
• PubChem CID: 85239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3440013
• LogD (pH = 7.4): 2.3440013
• Log P: 2.3440013
• Molar Refractivity: 41.9538 cm^3
• Polarizability: 15.459278 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-60 °C(lit.); 55-60°C; 57-59°C; 59 - 60°C; 62-65°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Hydrophobicity(logP): 1.834

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43; 36/37/38-43
• Safety Statements: 22-26-36/37; 24-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H317-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 92%; 95%; 97%; 98%; 99%
• Grade: technical grade
• Empirical Formula (Hill Notation): C5H2Cl2N2O2

DETAILS

Sigma Aldrich - 193585

Packaging
10 g in poly bottle