1,3,5-trichloro-2-isothiocyanatobenzene

• ChemBase ID: 146579
• 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; 2,4,6-三氯异硫氰酸苯酯; 2,4,6-三氯苯基异硫氰酸酯

Database IDs

• CAS Number: 22134-07-2
• EC Number: 244-798-0
• MDL Number: MFCD00041053
• Beilstein Number: 880716
• PubChem SID: 24871061; 162240773
• 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: 72-75 °C(lit.); 72-76°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: Cl3C6H2NCS

DETAILS

Sigma Aldrich - 474878

Packaging
2 g in glass bottle
500 mg in glass bottle