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253715

p-Tolyl isothiocyanate

97%

Synonym(s):

4-Methylphenyl isothiocyanate

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About This Item

Linear Formula:
CH3C6H4NCS
CAS Number:
622-59-3
Molecular Weight:
149.21
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24855322
EC Number:
210-745-5
Beilstein/REAXYS Number:
386032
MDL number:
MFCD00004813
Assay:
97%
Form:
solid
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Quality Segment

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

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

Pictograms

Health hazardExclamation mark
GHS08,GHS07

Signal Word

Danger

Hazard Classifications

Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class

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

PPE (personal protective equipment)

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

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