2-chloro-1-[(2-chloro-4-isothiocyanatophenyl)methyl]-4-isothiocyanatobenzene

• ChemBase ID: 52496
• Molecular Formular: C15H8Cl2N2S2
• Molecular Mass: 351.27342
• Monoisotopic Mass: 349.95059563
• SMILES: C(c1c(cc(cc1)N=C=S)Cl)c1c(cc(cc1)N=C=S)Cl
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)Cc1ccc(cc1Cl)N=C=S
• InChI: InChI=1S/C15H8Cl2N2S2/c16-14-6-12(18-8-20)3-1-10(14)5-11-2-4-13(19-9-21)7-15(11)17/h1-4,6-7H,5H2
• InChIKey: BBTPDEXFDOLKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(2-chloro-4-isothiocyanatophenyl)methyl]-4-isothiocyanatobenzene
• IUPAC Traditional name: 2-chloro-1-[(2-chloro-4-isothiocyanatophenyl)methyl]-4-isothiocyanatobenzene
• Synonyms: 4,4'-Methylenebis(3-chlorophenyl) diisothiocyanate

Database IDs

• CAS Number: 206761-69-5
• MDL Number: MFCD09025708
• PubChem SID: 162057259
• PubChem CID: 45040725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.316777
• LogD (pH = 7.4): 7.3167796
• Log P: 7.3167796
• Molar Refractivity: 99.5306 cm^3
• Polarizability: 36.805943 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false