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Merck

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

Key Documents

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InChI key

ABQKHKWXTUVKGF-UHFFFAOYSA-N

InChI

1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

SMILES string

Cc1ccc(cc1)N=C=S

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

Quality Level

200

Related Categories

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

signalword

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

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

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Certificates of Analysis (COA)

Lot/Batch Number
BCCP4217
BCCM0728
BCCK0640
BCCG7649
BCCF7902

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D H Swenson et al.
Chemical research in toxicology, 6(4), 480-485 (1993-07-01)
Methods for direct synthesis of N-(purin-8-yl)arylamines were investigated. N-(Purin-8-yl)arylamines are adducts from reaction of electrophilic metabolites of arylamines with DNA and have not been readily available by direct synthesis. Ability to generate significant quantities of this class of DNA adduct
Thorfinnur Gunnlaugsson et al.
The Journal of organic chemistry, 70(26), 10875-10878 (2005-12-17)
[structure: see text] The synthesis and UV-vis and NMR spectroscopic studies of thiourea-based colorimetric sensors for anions are presented. These sensors can recognize anions through hydrogen binding even in competitive pH-buffered aqueous solutions, giving rise to large color changes that
Polypeptide end-capping using functionalized isocyanates: preparation of pentablock copolymers.
Brzezinska KR, et al.
Macromolecules, 35(8), 2970-2976 (2002)
Karlee L Bamford et al.
Dalton transactions (Cambridge, England : 2003), 49(48), 17571-17577 (2020-11-25)
The synthesis and isolation of the first stable C-B-N-substituted borinium [MesBNiPr2][B(C6F5)4] (2) is described. Compound 2 was shown to react with isothiocyanate and carbodiimides, effecting B-C insertion to afford nitrilium (4) and borenium amidinate salts, respectively. The borinium cation [MesBNiPr2]+
Linhua Huang et al.
Molecules (Basel, Switzerland), 25(11) (2020-06-03)
Due to the side effects of obesity medications, many studies have focused on the natural products used in the daily diet to control weight. Moringa seed pods and leaves are widely used as vegetables or diet supplements due to the
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