2,4-dichloro-6-ethanehydrazonoylphenol

• ChemBase ID: 78651
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: N(=C(\c1c(c(cc(c1)Cl)Cl)O)/C)/N
• Canonical SMILES: N/N=C(/c1cc(Cl)cc(c1O)Cl)\C
• InChI: InChI=1S/C8H8Cl2N2O/c1-4(12-11)6-2-5(9)3-7(10)8(6)13/h2-3,13H,11H2,1H3
• InChIKey: CASVZNKXIBRZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-ethanehydrazonoylphenol
• IUPAC Traditional name: 2,4-dichloro-6-ethanehydrazonoylphenol
• Synonyms: 1-(3,5-dichloro-2-hydroxyphenyl)ethan-1-one hydrazone

Database IDs

• MDL Number: MFCD00276631
• PubChem SID: 162043414
• PubChem CID: 5708419

CALCULATED PROPERTIES

• Acid pKa: 6.708366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1256242
• LogD (pH = 7.4): 1.3962828
• Log P: 2.1516032
• Molar Refractivity: 54.5925 cm^3
• Polarizability: 20.57748 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true