2-iodobenzohydrazide

• ChemBase ID: 9976
• Molecular Formular: C7H7IN2O
• Molecular Mass: 262.04775
• Monoisotopic Mass: 261.96031085
• SMILES: C(=O)(c1c(I)cccc1)NN
• Canonical SMILES: NNC(=O)c1ccccc1I
• InChI: InChI=1S/C7H7IN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: KWILBQORUHQREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, O-iodo
• Synonyms: 2-Iodobenzhydrazide

Database IDs

• CAS Number: 31822-03-4
• MDL Number: MFCD00025114
• PubChem SID: 160973283
• PubChem CID: 615675

CALCULATED PROPERTIES

• Acid pKa: 12.98675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4555683
• LogD (pH = 7.4): 1.456344
• Log P: 1.4563549
• Molar Refractivity: 52.983 cm^3
• Polarizability: 19.846338 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%