6-chloro-2-methoxy-3-nitropyridine

• ChemBase ID: 68142
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1(c(ccc(n1)Cl)[N+](=O)[O-])OC
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1OC)Cl
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6-4(9(10)11)2-3-5(7)8-6/h2-3H,1H3
• InChIKey: OVVBXVJFGCFEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methoxy-3-nitropyridine
• IUPAC Traditional name: 6-chloro-2-methoxy-3-nitropyridine
• Synonyms: 6-Chloro-2-methoxy-3-nitropyridine

Database IDs

• CAS Number: 40851-91-0
• MDL Number: MFCD09033798
• PubChem SID: 162033874
• PubChem CID: 10797703

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: 15.957749 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%