1,2,4,5-tetrachloro-3-isothiocyanatobenzene

• ChemBase ID: 8035
• Molecular Formular: C7HCl4NS
• Molecular Mass: 272.96654
• Monoisotopic Mass: 270.85838076
• SMILES: c1(cc(c(c(c1Cl)N=C=S)Cl)Cl)Cl
• Canonical SMILES: S=C=Nc1c(Cl)c(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C7HCl4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
• InChIKey: DWJBOECIDDLGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrachloro-3-isothiocyanatobenzene
• IUPAC Traditional name: 1,2,4,5-tetrachloro-3-isothiocyanatobenzene
• Synonyms: 2,3,5,6-Tetrachlorophenyl isothiocyanate

Database IDs

• CAS Number: 22133-95-5
• MDL Number: MFCD00060365
• PubChem SID: 160971342
• PubChem CID: 2760561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4112496
• LogD (pH = 7.4): 5.4112496
• Log P: 5.4112496
• Molar Refractivity: 62.3401 cm^3
• Polarizability: 23.74597 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR
• TSCA Listed: false