2,6-dibromo-4-[(2-phenylhydrazin-1-ylidene)methyl]phenol

• ChemBase ID: 84088
• Molecular Formular: C13H10Br2N2O
• Molecular Mass: 370.0393
• Monoisotopic Mass: 367.91598695
• SMILES: N(=C\c1cc(c(c(c1)Br)O)Br)/Nc1ccccc1
• Canonical SMILES: Brc1cc(/C=N/Nc2ccccc2)cc(c1O)Br
• InChI: InChI=1S/C13H10Br2N2O/c14-11-6-9(7-12(15)13(11)18)8-16-17-10-4-2-1-3-5-10/h1-8,17-18H
• InChIKey: KTYPVLPVTXIKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-[(2-phenylhydrazin-1-ylidene)methyl]phenol
• IUPAC Traditional name: 2,6-dibromo-4-[(2-phenylhydrazin-1-ylidene)methyl]phenol
• Synonyms: 3,5-dibromo-4-hydroxybenzaldehyde N-phenylhydrazone

Database IDs

• MDL Number: MFCD01154686
• PubChem SID: 162071204
• PubChem CID: 5709460

CALCULATED PROPERTIES

• Acid pKa: 6.4206467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9696016
• LogD (pH = 7.4): 4.040867
• Log P: 5.0345526
• Molar Refractivity: 81.6062 cm^3
• Polarizability: 29.915806 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false