3-phenylpropanehydrazide

• ChemBase ID: 25806
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(NN)CCc1ccccc1
• Canonical SMILES: NNC(=O)CCc1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-11-9(12)7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
• InChIKey: LSSUJBFVEXWEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropanehydrazide
• IUPAC Traditional name: 3-phenylpropanehydrazide
• Synonyms: 3-phenylpropanehydrazide; 3-Phenylpropanohydrazide

Database IDs

• CAS Number: 3538-68-9
• MDL Number: MFCD00157933
• PubChem SID: 160989113
• PubChem CID: 249348

CALCULATED PROPERTIES

• Acid pKa: 13.160895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9495942
• LogD (pH = 7.4): 0.95211154
• Log P: 0.95214444
• Molar Refractivity: 48.2729 cm^3
• Polarizability: 18.485714 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%