3-chloro-2-methylpyridine

• ChemBase ID: 70896
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: c1(c(cccn1)Cl)C
• Canonical SMILES: Clc1cccnc1C
• InChI: InChI=1S/C6H6ClN/c1-5-6(7)3-2-4-8-5/h2-4H,1H3
• InChIKey: YSEYOMUPVMGJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72093-03-9
• MDL Number: MFCD04114121
• PubChem SID: 162036604
• PubChem CID: 2762797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4714658
• LogD (pH = 7.4): 1.4907365
• Log P: 1.4909883
• Molar Refractivity: 33.2974 cm^3
• Polarizability: 13.075019 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%