1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene

• ChemBase ID: 52389
• Molecular Formular: C15H10N2S2
• Molecular Mass: 282.3833
• Monoisotopic Mass: 282.02854033
• SMILES: C(c1ccc(cc1)N=C=S)c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=S
• InChI: InChI=1S/C15H10N2S2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
• InChIKey: MPNVWXWBSJKVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene
• Synonyms: 4,4'-Diisothiocyanatodiphenylmethane

Database IDs

• CAS Number: 2798-05-2
• MDL Number: MFCD01310811
• PubChem SID: 162057152
• PubChem CID: 2758387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1086864
• LogD (pH = 7.4): 6.1086903
• Log P: 6.1086903
• Molar Refractivity: 89.921 cm^3
• Polarizability: 33.141685 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%