4-chloro-3-nitropyridine

• ChemBase ID: 13676
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1cncc(c1Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H
• InChIKey: JOTRPRKONYTVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitropyridine
• IUPAC Traditional name: 4-chloro-3-nitropyridine
• Synonyms: 4-Chloro-3-nitropyridine; 4-Chlor-3-nitro-pyridin; 4-Chloro-3-nitropyridine, tech.; 4-Chloro-3-nitropyridine; 4-氯-3-硝基吡啶

Database IDs

• CAS Number: 13091-23-1
• EC Number: 000-000-0
• MDL Number: MFCD02683025
• PubChem SID: 24885196; 160976983
• PubChem CID: 2735781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2996018
• LogD (pH = 7.4): 1.2996023
• Log P: 1.2996023
• Molar Refractivity: 35.0264 cm^3
• Polarizability: 13.357718 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Yellow Solid
• Melting Point: 33-35°C; 35-50 °C; ca 32°C; ca 32°C
• Hydrophobicity(logP): 1.082

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Toxic/Harmful/Store at -20°C
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 90%; 95%; 95%, may cont. variable amounts of oligomers; 95+%; 98%
• Empirical Formula (Hill Notation): C5H3ClN2O2

DETAILS

Sigma Aldrich - 674079

Packaging
5 g in glass bottle