4-Methylphenyl isothiocyanate

Names

[ CAS No. ]:
622-59-3

[ Name ]:
4-Methylphenyl isothiocyanate

[Synonym ]:
1-isothiocyanato-4-methylbenzene
MFCD00004813
EINECS 210-745-5

Chemical & Physical Properties

[ Density]:
1.02 g/cm3

[ Boiling Point ]:
237 °C(lit.)

[ Melting Point ]:
25-26 °C(lit.)

[ Molecular Formula ]:
C₈H₇NS

[ Molecular Weight ]:
149.21300

[ Flash Point ]:
107 °C

[ Exact Mass ]:
149.03000

[ PSA ]:
44.45000

[ LogP ]:
2.72930

[ Index of Refraction ]:
n20/D 1.6345(lit.)

[ Water Solubility ]:
MAY DECOMPOSE

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NX9500000

CHEMICAL NAME :: Isothiocyanic acid, 4-tolyl ester

CAS REGISTRY NUMBER :: 622-59-3

BEILSTEIN REFERENCE NO. :: 0386032

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C8-H7-N-S

MOLECULAR WEIGHT :: 149.22

WISWESSER LINE NOTATION :: SCNR D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 150 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 16,870,1966

Safety Information

[ Symbol ]:

GHS07, GHS08

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H315-H317-H319-H334-H335

[ Precautionary Statements ]:
P261-P280-P305 + P351 + P338-P342 + P311

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Faceshields;Gloves

[ Hazard Codes ]:
T:Toxic;Xn:Harmful;

[ Risk Phrases ]:
R23/24/25;R36/37/38;R42/43

[ Safety Phrases ]:
S22-S26-S36-S45-S36/37/39

[ RIDADR ]:
UN 2811 6.1/PG 2

[ WGK Germany ]:
3

[ RTECS ]:
NX9500000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1

[ HS Code ]:
2930909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

Carbon disulphide
p-Toluidine
p-tolyldithiocarbamic acid triethylamine salt
Thiophosgene
1-isocyano-4-methylbenzene
Phenyl chlorothionocarbonate
O-phenyl N-(4-methylphenyl)carbamothioate
N-(4-methylphenyl)-dithiocarbamic acid methyl ester
Itaconic acid
Potassium thiocyanate

DownStream

3-[(2-chloroindolo[2,3-b]quinoxalin-6-yl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
1-[[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
2-chloro-6-methylbenzo[d]thiazole
N-[(4-methylphenyl)carbamothioyl]acetamide
5-amino-6-(4-methylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-one
brn 4878225
2,3,4,6-TETRA-O-ACETYL-ALPHA-D-GLUCOPYRANOSYL AZIDE
Hydrazinecarbothioamide, N-(4-methylphenyl)-2-phenyl-
1-(4-methylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)guanidine
1,2-Hydrazinedicarbothioamide,N1,N2-bis(4-methylphenyl)-

Customs

[ HS Code ]: 2930909090

[ Summary ]:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Articles

Colorimetric "naked eye" sensing of anions in aqueous solution.

J. Org. Chem. 70(26) , 10875-8, (2005)

[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 bindin...

Synthesis of N-(purin-8-yl)arylamines.

Chem. Res. Toxicol. 6(4) , 480-5, (1993)

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 rea...

Polypeptide end-capping using functionalized isocyanates: preparation of pentablock copolymers. Brzezinska KR, et al.

Macromolecules 35(8) , 2970-76, (2002)

2-bromo-4-methylphenyl isothiocyanate
2-Fluoro-4-methylphenyl isothiocyanate
3-fluoro-4-methylphenyl isothiocyanate
2-chloro-4-methylphenyl isothiocyanate
3-chloro-4-methylphenyl isothiocyanate
2,6-DIBROMO-4-METHYLPHENYL ISOTHIOCYANATE