2-chloro-6-methoxy-3-nitropyridine

• ChemBase ID: 67789
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1(c(ccc(n1)OC)[N+](=O)[O-])Cl
• Canonical SMILES: COc1ccc(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3
• InChIKey: DVRGUTNVDGIKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-3-nitropyridine
• IUPAC Traditional name: 2-chloro-6-methoxy-3-nitropyridine
• Synonyms: 2-Chloro-6-methoxy-3-nitropyridine; 2-Chloro-6-methoxy-3-nitropyridine; 2-氯-6-甲氧基-3-硝基吡啶

Database IDs

• CAS Number: 38533-61-8
• EC Number: 253-989-8
• MDL Number: MFCD00130268
• PubChem SID: 162033524; 24892744
• PubChem CID: 2795029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9565657
• LogD (pH = 7.4): 1.9565657
• Log P: 1.9565657
• Molar Refractivity: 42.8644 cm^3
• Polarizability: 15.9826145 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.)
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5ClN2O3

DETAILS

Sigma Aldrich - C49909

Packaging
1, 10 g in glass bottle