hydrogen pyridine-2-carbonyl chloride chloride

• ChemBase ID: 287456
• Molecular Formular: C6H4Cl2NO-
• Molecular Mass: 177.00806
• Monoisotopic Mass: 175.96699411
• SMILES: c1cccnc1C(=O)Cl.[Cl-]
• Canonical SMILES: ClC(=O)c1ccccn1.[Cl-]
• InChI: InChI=1S/C6H4ClNO.ClH/c7-6(9)5-3-1-2-4-8-5;/h1-4H;1H/p-1
• InChIKey: VIPHVHVAGBKHGR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen pyridine-2-carbonyl chloride chloride
• IUPAC Traditional name: hydrogen pyridine-2-carbonyl chloride chloride
• Synonyms: Pyridine-2-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 39901-94-5
• MDL Number: MFCD00060193
• PubChem SID: 180672987
• PubChem CID: 73994921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3322622
• LogD (pH = 7.4): 1.3323354
• Log P: 1.3323363
• Molar Refractivity: 34.6438 cm^3
• Polarizability: 13.227202 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%