3-chloropyridazine hydrochloride

• ChemBase ID: 78831
• Molecular Formular: C4H4Cl2N2
• Molecular Mass: 150.99396
• Monoisotopic Mass: 149.9751535
• SMILES: n1nc(ccc1)Cl.Cl
• Canonical SMILES: Clc1cccnn1.Cl
• InChI: InChI=1S/C4H3ClN2.ClH/c5-4-2-1-3-6-7-4;/h1-3H;1H
• InChIKey: VYNOESFHQDZAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridazine hydrochloride
• IUPAC Traditional name: pyridazine, 3-chloro- hydrochloride
• Synonyms: 3-Chloro-1,2-diazine hydrochloride; 3-Chloropyridazine hydrochloride

Database IDs

• MDL Number: MFCD12547058
• PubChem SID: 162043594
• PubChem CID: 45790889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60001826
• LogD (pH = 7.4): 0.6000252
• Log P: 0.6000253
• Molar Refractivity: 29.6305 cm^3
• Polarizability: 10.53383 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant