253715

p-Tolyl isothiocyanate

97%

• Synonym(s): 4-Methylphenyl isothiocyanate
• Linear Formula: CH₃C₆H₄NCS
• CAS Number: 622-59-3
• Molecular Weight: 149.21
• Beilstein: 386032
• EC Number: 210-745-5
• MDL number: MFCD00004813
• UNSPSC Code: 12352100
• PubChem Substance ID: 24855322
• NACRES: NA.22

Properties

• Assay: 97%
• form: solid
• refractive index: n20/D 1.6345 (lit.)
• bp: 237 °C (lit.); 62 °C/0.3 mmHg (lit.)
• mp: 25-26 °C (lit.)
• functional group: isothiocyanate
• SMILES string: Cc1ccc(cc1)N=C=S
• InChI: 1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
• InChI key: ABQKHKWXTUVKGF-UHFFFAOYSA-N

Description

General description

p-Tolyl isothiocyanate reacts with 6-hydroxy-2,4,5-triaminopyrimidine or with 4,5,6-triaminopyrimidine in DMF and triethylamine to yield 2,4-diamino-5-(p-tolylthioureido)aminopyrimidin-6-one and 4,6-diamino-5-(tolylthioureido)aminopyrimidine, respectively.

Application

p-Tolyl isothiocyanate has been used:

• in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione
• as capping agent to cap the N-terminal ends of polypeptides

Safety Information

• Pictograms: GHS08,GHS07
• Signal Word: Danger
• Hazard Statements: H315,H317,H319,H334,H335
• Precautionary Statements: P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
• Target Organs: Respiratory system
• Storage Class Code: 6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials
• WGK: WGK 3
• Flash Point(F): 224.6 °F - closed cup
• Flash Point(C): 107 °C - closed cup
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves