3-iodobenzohydrazide

• ChemBase ID: 9977
• Molecular Formular: C7H7IN2O
• Molecular Mass: 262.04775
• Monoisotopic Mass: 261.96031085
• SMILES: c1cc(cc(c1)C(=O)NN)I
• Canonical SMILES: NNC(=O)c1cccc(c1)I
• InChI: InChI=1S/C7H7IN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: SSWUMULSRFHKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, M-iodo
• Synonyms: 3-Iodobenzhydrazide

Database IDs

• CAS Number: 39115-94-1
• MDL Number: MFCD00270106
• PubChem SID: 160973284
• PubChem CID: 615774

CALCULATED PROPERTIES

• Acid pKa: 14.120552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4554971
• LogD (pH = 7.4): 1.456344
• Log P: 1.4563549
• Molar Refractivity: 52.983 cm^3
• Polarizability: 19.842686 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false