5-chloro-6-phenylpyridazin-3-ol

• ChemBase ID: 73934
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1nc(c(cc1O)Cl)c1ccccc1
• Canonical SMILES: Oc1nnc(c(c1)Cl)c1ccccc1
• InChI: InChI=1S/C10H7ClN2O/c11-8-6-9(14)12-13-10(8)7-4-2-1-3-5-7/h1-6H,(H,12,14)
• InChIKey: ZIBQCQDAFOPHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-phenylpyridazin-3-ol
• IUPAC Traditional name: 5-chloro-6-phenylpyridazin-3-ol
• Synonyms: 5-chloro-6-phenylpyridazin-3-ol; 4-Chloro-3-phenylpyridazin-6-ol; 5-Chloro-6-phenylpyridazin-3-ol; 4-Chloro-6-hydroxy-3-phenylpyridazine 97%

Database IDs

• CAS Number: 51660-08-3
• MDL Number: MFCD00832211
• PubChem SID: 162038853
• PubChem CID: 2735803

CALCULATED PROPERTIES

• Acid pKa: 7.444966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6989768
• LogD (pH = 7.4): 2.4300835
• Log P: 2.703816
• Molar Refractivity: 55.6278 cm^3
• Polarizability: 21.995443 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-236°C
• Partition Coefficient: 3.557

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%