2-phenylbutanehydrazide

• ChemBase ID: 27104
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(C(c1ccccc1)CC)NN
• Canonical SMILES: CCC(c1ccccc1)C(=O)NN
• InChI: InChI=1S/C10H14N2O/c1-2-9(10(13)12-11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3,(H,12,13)
• InChIKey: LTQTXTYNNOTAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanehydrazide
• IUPAC Traditional name: 2-phenylbutanehydrazide
• Synonyms: 2-Phenylbutanohydrazide; 2-phenylbutanehydrazide

Database IDs

• CAS Number: 3538-74-7
• MDL Number: MFCD00119417
• PubChem SID: 160990411
• PubChem CID: 346716

CALCULATED PROPERTIES

• Acid pKa: 13.092873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4933844
• LogD (pH = 7.4): 1.4951079
• Log P: 1.4951308
• Molar Refractivity: 52.8474 cm^3
• Polarizability: 20.32744 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%