3-chloro-5-methoxypyridine

• ChemBase ID: 32442
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(cncc(c1)Cl)OC
• Canonical SMILES: COc1cc(Cl)cnc1
• InChI: InChI=1S/C6H6ClNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3
• InChIKey: TXBHLLHHHQAFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxypyridine
• IUPAC Traditional name: 3-chloro-5-methoxypyridine
• Synonyms: 3-Chloro-5-methoxypyridine; 3-Chloro-5-methoxypyridine

Database IDs

• CAS Number: 95881-83-7
• MDL Number: MFCD09910244
• PubChem SID: 160995749
• PubChem CID: 11094738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2008722
• LogD (pH = 7.4): 1.2019333
• Log P: 1.2019469
• Molar Refractivity: 35.1691 cm^3
• Polarizability: 13.863648 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%; 98%
• Empirical Formula (Hill Notation): C6H6ClNO

DETAILS

Sigma Aldrich - ADE000444

Other Notes
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