pyridine-2-carbonyl chloride hydrochloride

• ChemBase ID: 70209
• Molecular Formular: C6H5Cl2NO
• Molecular Mass: 178.016
• Monoisotopic Mass: 176.97481915
• SMILES: C(=O)(c1ccccn1)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
• InChIKey: VIPHVHVAGBKHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2-carbonyl chloride hydrochloride
• IUPAC Traditional name: pyridine-2-carbonyl chloride hydrochloride
• Synonyms: Pyridine-2-carbonyl chloride hydrochloride; Picolinoyl chloride hydrochloride, 2-(Chlorocarbonyl)pyridine hydrochloride; Pyridine-2-carbonyl chloride hydrochloride 90%

Database IDs

• CAS Number: 39901-94-5
• MDL Number: MFCD00060193
• PubChem SID: 162035932
• PubChem CID: 135033

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

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.069

Safety Information

• Storage Warning: Corrosive/Carcinogenic/Harmful/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%