(E)-1-(4-nitrophenyl)-2-(phenylmethylidene)hydrazine

• ChemBase ID: 133079
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1ccc(cc1)/C=N/Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N/N=C/c1ccccc1
• InChI: InChI=1S/C13H11N3O2/c17-16(18)13-8-6-12(7-9-13)15-14-10-11-4-2-1-3-5-11/h1-10,15H/b14-10+
• InChIKey: NOIFWEYOLLHIMW-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-(4-nitrophenyl)-2-(phenylmethylidene)hydrazine
• IUPAC Traditional name: (E)-1-(4-nitrophenyl)-2-(phenylmethylidene)hydrazine
• Synonyms: Benzaldehyde p-nitrophenylhydrazone; 苯甲醛对硝基苯腙

Database IDs

• CAS Number: 3078-09-9
• MDL Number: MFCD00024596
• PubChem SID: 162227356; 24891662
• PubChem CID: 6436771

CALCULATED PROPERTIES

• Acid pKa: 16.188206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6945553
• LogD (pH = 7.4): 3.736949
• Log P: 3.740597
• Molar Refractivity: 71.7044 cm^3
• Polarizability: 25.466942 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C