2-chloro-5-methyl-3-nitropyridine

• ChemBase ID: 22264
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])Cl)C
• Canonical SMILES: Cc1cnc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3
• InChIKey: LUAJUWOJEFFNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-3-nitropyridine
• IUPAC Traditional name: 2-chloro-5-methyl-3-nitropyridine
• Synonyms: 2-Chloro-3-nitro-5-picoline; 6-Chloro-5-nitro-3-picoline; 2-Chloro-5-methyl-3-nitropyridine; 2-Chloro-3-nitro-5-picoline; 2-Chloro-5-methyl-3-nitropyridine 97%; 2-Chloro-5-methyl-3-nitropyridine; 2-氯-5-甲基-3-硝基吡啶

Database IDs

• CAS Number: 23056-40-8
• EC Number: 000-000-0
• MDL Number: MFCD02070020
• Beilstein Number: 138198
• PubChem SID: 160985571
• PubChem CID: 818300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0332007
• LogD (pH = 7.4): 2.0332007
• Log P: 2.0332007
• Molar Refractivity: 41.1289 cm^3
• Polarizability: 15.149217 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 50°C; 45-50 °C; 46-48°C
• Hydrophobicity(logP): 1.609

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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%
• Empirical Formula (Hill Notation): C6H5ClN2O2

DETAILS

Sigma Aldrich - 705918

Packaging
1, 5 g in glass bottle