2-chloro-3-methyl-5-nitropyridine

• ChemBase ID: 19146
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(cc(cn1)[N+](=O)[O-])C)Cl
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3
• InChIKey: OSIOIGXJUZTWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22280-56-4
• EC Number: 244-889-5
• MDL Number: MFCD00173686
• PubChem SID: 160982453
• PubChem CID: 89648

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: 15.124569 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C; 45-50 °C; 49 - 51°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.788

Safety Information

• Storage Warning: Hygroscopic; IRRITANT, TOXIC; Toxic/Harmful/Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H5ClN2O2

DETAILS

Sigma Aldrich - 736961

Packaging
1, 5 g in glass bottle