4-[(diphenylhydrazin-1-ylidene)methyl]-N,N-dimethylaniline

• ChemBase ID: 146578
• Molecular Formular: C21H21N3
• Molecular Mass: 315.41154
• Monoisotopic Mass: 315.17354769
• SMILES: CN(C)c1ccc(cc1)/C=N/N(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=N/N(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3/c1-23(2)19-15-13-18(14-16-19)17-22-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3
• InChIKey: YTJZGOONVHNAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diphenylhydrazin-1-ylidene)methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(diphenylhydrazin-1-ylidene)methyl]-N,N-dimethylaniline
• Synonyms: 4-(Dimethylamino)benzaldehyde diphenylhydrazone; 4-(二甲氨基)苯甲醛二苯基腙

Database IDs

• CAS Number: 71135-02-9
• MDL Number: MFCD00145075
• PubChem SID: 24869972; 162240772
• PubChem CID: 5335173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.593381
• LogD (pH = 7.4): 4.3025055
• Log P: 5.6884
• Molar Refractivity: 112.3912 cm^3
• Polarizability: 38.091164 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154-158 °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

• Linear Formula: (CH3)2NC6H4CH=NN(C6H5)2

DETAILS

Sigma Aldrich - 462411

Packaging
1 g in glass bottle