4-(propan-2-yl)benzohydrazide

• ChemBase ID: 27107
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1ccc(cc1)C(C)C)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)10(13)12-11/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: ZRVXDEFJKAAGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzohydrazide
• IUPAC Traditional name: 4-isopropylbenzohydrazide
• Synonyms: 4-Isopropylbenzohydrazide

Database IDs

• CAS Number: 5351-24-6
• MDL Number: MFCD00850766
• PubChem SID: 160990414
• PubChem CID: 219400

CALCULATED PROPERTIES

• Acid pKa: 14.631058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7714889
• LogD (pH = 7.4): 1.7724078
• Log P: 1.7724196
• Molar Refractivity: 53.8113 cm^3
• Polarizability: 20.028854 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false