CAS 622-78-6|a-Isothiocyanatotoluene

Introduction：Basic information about CAS 622-78-6|a-Isothiocyanatotoluene, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. a-Isothiocyanatotoluene BiologicalActivity
3. Chemical & Physical Properties
4. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
MUTATION DATA
5. Safety Information
6. Articles37
7. Synonyms

Common Name	a-Isothiocyanatotoluene
CAS Number	622-78-6	Molecular Weight	149.213
Density	1.0±0.1 g/cm3	Boiling Point	243.8±9.0 °C at 760 mmHg
Molecular Formula	C₈H₇NS	Melting Point	41 °C
MSDS	ChineseUSA	Flash Point	100.4±26.5 °C
Symbol	GHS07, GHS08	Signal Word	Danger

Names

Name	benzyl isothiocyanate
Synonym	More Synonyms

a-Isothiocyanatotoluene BiologicalActivity

Description	Benzyl isothiocyanate is a member of natural isothiocyanates with antimicrobial activity[1][2]. Benzyl isothiocyanate potent inhibits cell mobility, migration and invasion nature and matrix metalloproteinase-2 (MMP-2) activity of murine melanoma cells[2].
Related Catalog	Signaling Pathways >>Apoptosis >>ApoptosisResearch Areas >>CancerResearch Areas >>EndocrinologySignaling Pathways >>Anti-infection >>Bacterial
References	[1]. Abdel-Kader MS, et al. Quantitative Analysis of Benzyl Isothiocyanate in Salvadora persica Extract and Dental Care Herbal Formulations Using Reversed Phase C18 High-Performance Liquid Chromatography Method. Pharmacogn Mag. 2017 Oct;13(Suppl 3):S412-S416. [2]. Lai KC, et al. Benzyl isothiocyanate and phenethyl isothiocyanate inhibit murine melanoma B16F10 cell migration and invasion in vitro. Int J Oncol. 2017 Sep;51(3):832-840.

Description

Benzyl isothiocyanate is a member of natural isothiocyanates with antimicrobial activity[1][2]. Benzyl isothiocyanate potent inhibits cell mobility, migration and invasion nature and matrix metalloproteinase-2 (MMP-2) activity of murine melanoma cells[2].

Related Catalog

Signaling Pathways >>Apoptosis >>ApoptosisResearch Areas >>CancerResearch Areas >>EndocrinologySignaling Pathways >>Anti-infection >>Bacterial

References

[1]. Abdel-Kader MS, et al. Quantitative Analysis of Benzyl Isothiocyanate in Salvadora persica Extract and Dental Care Herbal Formulations Using Reversed Phase C18 High-Performance Liquid Chromatography Method. Pharmacogn Mag. 2017 Oct;13(Suppl 3):S412-S416.

[2]. Lai KC, et al. Benzyl isothiocyanate and phenethyl isothiocyanate inhibit murine melanoma B16F10 cell migration and invasion in vitro. Int J Oncol. 2017 Sep;51(3):832-840.

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
InChIKey	MDKCFLQDBWCQCV-UHFFFAOYSA-N
SMILES	S=C=NCc1ccccc1

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

Articles37

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)

Synonyms

MFCD00004819

Toluene, α-isothiocyanato-

(Isothiocyanatomethyl)benzene

a-Isothiocyanatotoluene

EINECS 210-753-9

Benzyl isothiocyanate

Benzene, (isothiocyanatomethyl)-

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