4-iodo-3-methylbenzohydrazide

• ChemBase ID: 52461
• Molecular Formular: C8H9IN2O
• Molecular Mass: 276.07433
• Monoisotopic Mass: 275.97596092
• SMILES: C(=O)(c1cc(c(cc1)I)C)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)C)I
• InChI: InChI=1S/C8H9IN2O/c1-5-4-6(8(12)11-10)2-3-7(5)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: PQGKGGQHAMDZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methylbenzohydrazide
• IUPAC Traditional name: 4-iodo-3-methylbenzohydrazide
• Synonyms: 4-Iodo-3-methylbenzhydrazide

Database IDs

• MDL Number: MFCD03425690
• PubChem SID: 162057224
• PubChem CID: 3312269

CALCULATED PROPERTIES

• Acid pKa: 14.332214
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9688859
• LogD (pH = 7.4): 1.9697651
• Log P: 1.9697763
• Molar Refractivity: 58.0242 cm^3
• Polarizability: 21.57379 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