2-chloro-3-methoxy-5-methylpyridine

• ChemBase ID: 50562
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(cnc(c(c1)OC)Cl)C
• Canonical SMILES: COc1cc(C)cnc1Cl
• InChI: InChI=1S/C7H8ClNO/c1-5-3-6(10-2)7(8)9-4-5/h3-4H,1-2H3
• InChIKey: HNYOWJROVIRPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxy-5-methylpyridine
• IUPAC Traditional name: 2-chloro-3-methoxy-5-methylpyridine
• Synonyms: 2-Chloro-3-methoxy-5-methylpyridine; 2-Chloro-3-methoxy-5-methylpyridine

Database IDs

• CAS Number: 1203499-46-0
• MDL Number: MFCD13563046
• PubChem SID: 162055325
• PubChem CID: 46318108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9354986
• LogD (pH = 7.4): 1.9355447
• Log P: 1.9355453
• Molar Refractivity: 41.2716 cm^3
• Polarizability: 15.679208 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8ClNO

DETAILS

Sigma Aldrich - ADE000750

Other Notes
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