2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline

• ChemBase ID: 148212
• Molecular Formular: C14H15N3
• Molecular Mass: 225.289
• Monoisotopic Mass: 225.1265975
• SMILES: C/C(=N\Nc1ccccc1)/c1ccccc1N
• Canonical SMILES: Nc1ccccc1/C(=N/Nc1ccccc1)/C
• InChI: InChI=1S/C14H15N3/c1-11(13-9-5-6-10-14(13)15)16-17-12-7-3-2-4-8-12/h2-10,17H,15H2,1H3
• InChIKey: OHOPPWNOBIEEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline
• IUPAC Traditional name: 2-[1-(2-phenylhydrazin-1-ylidene)ethyl]aniline
• Synonyms: 2′-Aminoacetophenone phenylhydrazone; 2'-氨基苯乙酮苯腙

Database IDs

• CAS Number: 40754-13-0
• MDL Number: MFCD00799468
• PubChem SID: 24869437; 162242389
• PubChem CID: 9654732

CALCULATED PROPERTIES

• Acid pKa: 6.9039984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25718662
• LogD (pH = 7.4): 0.7970774
• Log P: 2.816832
• Molar Refractivity: 72.8989 cm^3
• Polarizability: 26.624102 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H4C(=NNHC6H5)CH3

DETAILS

Sigma Aldrich - 458163

Packaging
25 g in glass bottle