1,3,5-trichloro-2-isothiocyanatobenzene

• ChemBase ID: 7860
• Molecular Formular: C7H2Cl3NS
• Molecular Mass: 238.52148
• Monoisotopic Mass: 236.89735311
• SMILES: c1c(cc(c(c1Cl)N=C=S)Cl)Cl
• Canonical SMILES: S=C=Nc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: DSXVZIOQROMOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22134-07-2
• MDL Number: MFCD00041053
• PubChem SID: 160971167
• PubChem CID: 123399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.807205
• LogD (pH = 7.4): 4.807205
• Log P: 4.807205
• Molar Refractivity: 57.5353 cm^3
• Polarizability: 21.744534 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

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

Product Information

• Purity: 99%