(E)-(4-isothiocyanatophenyl)(phenyl)diazene

• ChemBase ID: 52010
• Molecular Formular: C13H9N3S
• Molecular Mass: 239.29566
• Monoisotopic Mass: 239.0517183
• SMILES: c1(ccc(cc1)/N=N/c1ccccc1)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/b16-15+
• InChIKey: ZTXNMMXJFVCQPD-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(4-isothiocyanatophenyl)(phenyl)diazene
• IUPAC Traditional name: 4-isothiocyanoazobenzene
• Synonyms: 4-Phenylazophenyl isothiocyanate

Database IDs

• CAS Number: 7612-96-6
• MDL Number: MFCD00041092
• PubChem SID: 162056773
• PubChem CID: 24248

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: 94-96°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%