2,4-dichloro-6-methanehydrazonoylphenol

• ChemBase ID: 86788
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: N(=C\c1c(c(cc(c1)Cl)Cl)O)/N
• Canonical SMILES: N/N=C/c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C7H6Cl2N2O/c8-5-1-4(3-11-10)7(12)6(9)2-5/h1-3,12H,10H2
• InChIKey: MFGATNXEAQDBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methanehydrazonoylphenol
• IUPAC Traditional name: 2,4-dichloro-6-methanehydrazonoylphenol
• Synonyms: 3,5-Dichloro-2-hydroxybenzaldehyde hydrazone

Database IDs

• CAS Number: 43002-22-8
• MDL Number: MFCD00221441
• PubChem SID: 162073904
• PubChem CID: 5375728

CALCULATED PROPERTIES

• Acid pKa: 6.762961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2834733
• LogD (pH = 7.4): 1.593942
• Log P: 2.306458
• Molar Refractivity: 50.7737 cm^3
• Polarizability: 18.754238 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: Harmful