2,3-dichloro-5-methylpyridine

• ChemBase ID: 50561
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: c1(cnc(c(c1)Cl)Cl)C
• Canonical SMILES: Cc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H5Cl2N/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
• InChIKey: YZZGJHDTYZOSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-methylpyridine
• IUPAC Traditional name: 2,3-dichloro-5-methylpyridine
• Synonyms: 2,3-Dichloro-5-methylpyridine; 2,3-Dichloro-5-methylpyridine; 5,6-Dichloro-3-picoline

Database IDs

• CAS Number: 59782-90-0
• MDL Number: MFCD08704667
• PubChem SID: 162055324
• PubChem CID: 12747761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.69726
• LogD (pH = 7.4): 2.6972613
• Log P: 2.6972613
• Molar Refractivity: 39.6132 cm^3
• Polarizability: 15.079974 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5Cl2N

DETAILS

Sigma Aldrich - ADE000749

Other Notes
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