5-methylpyridine-3-carbonyl chloride

• ChemBase ID: 61808
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: C(=O)(c1cc(cnc1)C)Cl
• Canonical SMILES: Cc1cc(cnc1)C(=O)Cl
• InChI: InChI=1S/C7H6ClNO/c1-5-2-6(7(8)10)4-9-3-5/h2-4H,1H3
• InChIKey: OSFVFNVXUQRYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3-carbonyl chloride
• IUPAC Traditional name: 5-methylpyridine-3-carbonyl chloride
• Synonyms: 5-Methylnicotinoyl chloride

Database IDs

• CAS Number: 884494-95-5
• MDL Number: MFCD05662398
• PubChem SID: 162027547
• PubChem CID: 14538055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.449892
• LogD (pH = 7.4): 1.4597795
• Log P: 1.4599073
• Molar Refractivity: 40.057 cm^3
• Polarizability: 14.974059 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%