a-Isothiocyanatotoluene

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Names

[ CAS No. ]:
622-78-6

[ Name ]:
a-Isothiocyanatotoluene

[Synonym ]:
MFCD00004819
Toluene, α-isothiocyanato-
(Isothiocyanatomethyl)benzene
a-Isothiocyanatotoluene
EINECS 210-753-9
Benzyl isothiocyanate
Benzene, (isothiocyanatomethyl)-

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
243.8±9.0 °C at 760 mmHg

[ Melting Point ]:
41 °C

[ Molecular Formula ]:
C8H7NS

[ Molecular Weight ]:
149.213

[ Flash Point ]:
100.4±26.5 °C

[ Exact Mass ]:
149.029922

[ PSA ]:
44.45000

[ LogP ]:
3.02

[ Vapour Pressure ]:
0.0±0.5 mmHg at 25°C

[ Index of Refraction ]:
1.560

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8250000
CHEMICAL NAME :
Isothiocyanic acid, benzyl ester
CAS REGISTRY NUMBER :
622-78-6
BEILSTEIN REFERENCE NO. :
0386135
LAST UPDATED :
199701
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C8-H7-N-S
MOLECULAR WEIGHT :
149.22
WISWESSER LINE NOTATION :
SCN1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
Mutation test systems - not otherwise specified

MUTATION DATA

TEST SYSTEM :
Mammal - species unspecified
DOSE/DURATION :
800 ug/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 300,111,1993

Safety Information

[ Symbol ]:

GHS07, GHS08

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H302-H312-H315-H319-H332-H334-H335

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

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xn: Harmful;

[ Risk Phrases ]:
R20/21/22

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

[ RIDADR ]:
2810

[ WGK Germany ]:
3

[ RTECS ]:
NX8250000

[ Packaging Group ]:
III

[ Hazard Class ]:
8

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • N-hydroxy-2-phenylacetimidoyl chloride
  • Potassium thiocyanate
  • Benzyl chloride
  • Carbon disulphide
  • Benzylamine
  • Thiophosgene
  • O,O-Di-2-pyridinyl carbonothioate
  • Phenyl chlorothionocarbonate

DownStream

  • S-[N-BENZYL(THIOCARBAMOYL)]-L-CYSTEINE
  • 1-Benzyl-3-phenethyl-2-thiourea
  • 1-benzylimidazole
  • 4-benzyl-2-tert-butyl-3-phenyl-[1,2,4]oxadiazolidine-5-thione
  • n-tert-butyl-n-[(e)-phenylmethylene]amine oxide
  • Benzylamine
  • 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one
  • perchloric acid,phenylmethanamine
  • N-BENZYL-1-METHYLHYDRAZINECARBOTHIOAMIDE
  • 8-benzyl-10-oxa-8-azabicyclo[4.4.0]deca-1,3,5-triene-7,9-dione

Articles

In vitro metabolic conversion of the organic breakdown products of glucosinolate to goitrogenic thiocyanate anion.

J. Sci. Food Agric. 95 , 2244-51, (2015)

Glucosinolates are abundant in Brassicaceae vegetables, and they are degraded into various organic breakdown products (BPs) (R-CN, -NCS and -SCN) by myrosinase when plant tissues are damaged. This stu...

Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.

Curr. Drug Metab. 6 , 413-54, (2005)

The inhibition of human cytochrome P450s (CYPs) is one of the most common mechanisms which can lead to drug-drug interactions. The inhibition of CYPs can be reversible (competitive or non-competitive)...

Transient receptor potential ankyrin 1 (TRPA1) channel as emerging target for novel analgesics and anti-inflammatory agents.

J. Med. Chem. 53 , 5085-107, (2010)


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  • a-D-erythro-Hex-2-enopyranoside,methyl 2,3-dideoxy-4,6-O-(phenylmethylene)- (9CI)
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