a-Isothiocyanatotoluene
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)-
Biological Activity
[Description]:
[Related Catalog]:
[References]
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
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
Precursor & DownStream
Precursor
DownStream
Articles
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)