(4-isothiocyanatophenyl)(phenyl)diazene

• ChemBase ID: 302232
• Molecular Formular: C13H9N3S
• Molecular Mass: 239.29566
• Monoisotopic Mass: 239.0517183
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H
• InChIKey: ZTXNMMXJFVCQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-isothiocyanatophenyl)(phenyl)diazene
• IUPAC Traditional name: (4-isothiocyanatophenyl)(phenyl)diazene
• Synonyms: 4-Isothiocyanatoazobenzene; 4-Phenylazophenyl isothiocyanate; 4-苯偶氮硫代异氰酸酯

Database IDs

• CAS Number: 7612-96-6
• EC Number: 000-000-0
• MDL Number: MFCD00041092
• Beilstein Number: 745897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4009614
• LogD (pH = 7.4): 5.4009647
• Log P: 5.4009647
• Molar Refractivity: 77.4399 cm^3
• Polarizability: 27.280294 Å^3
• Polar Surface Area: 37.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX9125000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%