6-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 58167
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(=O)ccc(n[nH]1)Cl
• Canonical SMILES: Clc1ccc(=O)[nH]n1
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-2-4(8)7-6-3/h1-2H,(H,7,8)
• InChIKey: YICPBKWYZXFJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-chloro-2H-pyridazin-3-one
• Synonyms: 6-Chloropyridazin-3(2H)-one; 6-Chloro-3-hydroxypyridazine; 6-chloro-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 19064-67-6
• MDL Number: MFCD00233955; MFCD00160460
• PubChem SID: 162062930
• PubChem CID: 252828

CALCULATED PROPERTIES

• Acid pKa: 9.13818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13888466
• LogD (pH = 7.4): 0.13201284
• Log P: 0.13897318
• Molar Refractivity: 30.7448 cm^3
• Polarizability: 11.039493 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.516

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%