5-bromo-3-iodo-2-methoxybenzohydrazide

• ChemBase ID: 51327
• Molecular Formular: C8H8BrIN2O2
• Molecular Mass: 370.96979
• Monoisotopic Mass: 369.88138751
• SMILES: c1(c(c(cc(c1)Br)I)OC)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(Br)cc(c1OC)I
• InChI: InChI=1S/C8H8BrIN2O2/c1-14-7-5(8(13)12-11)2-4(9)3-6(7)10/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: DEGQTRRPXLWDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-2-methoxybenzohydrazide
• IUPAC Traditional name: 5-bromo-3-iodo-2-methoxybenzohydrazide
• Synonyms: 5-Bromo-3-iodo-2-methoxybenzenecarbohydrazide

Database IDs

• MDL Number: MFCD16140337
• PubChem SID: 162056090
• PubChem CID: 50853232

CALCULATED PROPERTIES

• Acid pKa: 12.964897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0667245
• LogD (pH = 7.4): 2.0674262
• Log P: 2.0674362
• Molar Refractivity: 67.069 cm^3
• Polarizability: 25.539877 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%