3-chloropyridazine

• ChemBase ID: 68453
• Molecular Formular: C4H3ClN2
• Molecular Mass: 114.53302
• Monoisotopic Mass: 113.99847579
• SMILES: c1(cccnn1)Cl
• Canonical SMILES: Clc1cccnn1
• InChI: InChI=1S/C4H3ClN2/c5-4-2-1-3-6-7-4/h1-3H
• InChIKey: IBWYHNOFSKJKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1120-95-2
• MDL Number: MFCD09881376; MFCD06801356
• PubChem SID: 162034184
• PubChem CID: 11274989

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

Physical Property

• Melting Point: 35°C
• Partition Coefficient: 1.909
• Hydrophobicity(logP): 0.28

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: CF3SO3H