4-methylpyridine-3-carbonyl chloride

• ChemBase ID: 88142
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: n1cc(c(cc1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cnccc1C
• InChI: InChI=1S/C7H6ClNO/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3
• InChIKey: BLQJZTXYHZLWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-3-carbonyl chloride
• IUPAC Traditional name: 4-methylpyridine-3-carbonyl chloride
• Synonyms: 4-Methylpyridine-3-carbonyl chloride; 4-Methylnicotinoyl chloride

Database IDs

• CAS Number: 155136-54-2
• PubChem SID: 162075174
• PubChem CID: 22386188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4258711
• LogD (pH = 7.4): 1.4594576
• Log P: 1.4599073
• Molar Refractivity: 40.057 cm^3
• Polarizability: 14.973174 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon