ChemicalBook CAS DataBase List 622-78-6

622-78-6

Name	BENZYL ISOTHIOCYANATE
CAS	622-78-6
EINECS(EC#)	210-753-9
Molecular Formula	C8H7NS
MDL Number	MFCD00004819
Molecular Weight	149.21
MOL File	622-78-6.mol

Synonyms

1-(ISOTHIOCYANATOMETHYL)BENZENE AKOS BBS-00004442 BENZYL ISOTHIOCYANATE ISOTHIOCYANIC ACID BENZYL ESTER TIMTEC-BB SBB002731 (isothiocyanatomethyl)-benzen (Isothiocyanatomethyl)benzene AB 2 benzene,(isothiocyanatomethyl)- Benzyl mustard oil benzylmustardoil Benzylsenfoel isothiocyanatomethyl-Benzene Toluene, alpha-isothiocyanato- Tromacaps Tromalyt Urogran Benzyl isothiocyanate, 97+% benzyl isorhodanate benzyl isorhodanide

Chemical Properties

Appearance	clear yellow liquid
Melting point	41 °C
Boiling point	242-243 °C(lit.)
density	1.125 g/mL at 25 °C(lit.)
FEMA	4428
refractive index	n20/D 1.6018(lit.)
Fp	>235 °F
storage temp.	2-8°C
solubility	0.1g/l
form	Liquid
color	Clear yellow
Specific Gravity	1.125
Odor	at 0.10 % in dipropylene glycol. mild watercress dusty medicinal horseradish oily
biological source	synthetic
Odor Type	watercress
Water Solubility	Hydrolyzes in water.
Sensitive	Moisture Sensitive
JECFA Number	1562
BRN	386135
Major Application	flavors and fragrances
InChI	1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey	MDKCFLQDBWCQCV-UHFFFAOYSA-N
SMILES	S=C=NCc1ccccc1
LogP	3.16
CAS DataBase Reference	622-78-6(CAS DataBase Reference)
EPA Substance Registry System	Benzene, (isothiocyanatomethyl)- (622-78-6)

Safety Data

Symbol(GHS)	GHS07,GHS08
Signal word	Danger
Hazard statements	H302-H315-H317-H319-H334-H335
Precautionary statements	P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes	Xn,C,T
Risk Statements	R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R36/37/38:Irritating to eyes, respiratory system and skin . R42/43:May cause sensitization by inhalation and skin contact . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . less more
RIDADR	2810
WGK Germany	3
RTECS	NX8250000
F	8-19-21
Hazard Note	Corrosive/Harmful/Store under nitrogen
TSCA	T
HazardClass	8
PackingGroup	III
HS Code	29309090
Storage Class	10 - Combustible liquids
Hazard Classifications	Acute Tox. 4 Oral Eye Irrit. 2 Resp. Sens. 1 Skin Irrit. 2 Skin Sens. 1 STOT SE 3
Toxicity	mmo-sat 150 mg/plate ABCHA6 44,3017,80 less more

Raw materials And Preparation Products

Hazard Information

Hazard

Very irritant to tissues.

Chemical Properties

clear yellow liquid

Chemical Properties

Pale yellowish liquid; strong, penetrating aroma.

Occurrence

Reported found in common cress, Lepidium sativum, nasturtium, and Tropaeolum majus.

Uses

A novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl isothiocyanate (BITC) inhibits the growth of human pancreatic cancer cells by inducing apoptosis.

Uses

antineoplastic, antibacterial, antifungal

Uses

Benzyl isothiocyanate has been used in the preparation of S-(N-benzylthiocarbamoyl)-L-glutathione and S-(N-benzylthiocarbamoyl)-L-cysteine.

Definition

ChEBI: Benzyl isothiocyanate is an isothiocyanate and a member of benzenes. It has a role as an antibacterial drug.

Preparation

Benzyl isothiocyanate is synthesized by the following two methods: I) from Benzylamine via Thiuramdisulfide via Sodiumsalt with Iodine to Benzyl-isothiocyanate. 2) from Benzylamine and Thiocarbonyl chloride.

Aroma threshold values

Medium strength odor, watercress type; recommend smelling in a 1.0% solution or less.

Synthesis Reference(s)

Tetrahedron Letters, 33, p. 7021, 1992 DOI: 10.1016/S0040-4039(00)60922-X

General Description

Benzyl isothiocyanate is a naturally-occurring constituent of cruciferous vegetables. It has antibacterial properties and its metabolism in man has been investigated. It inhibits chemically induced cancer in animal models.

Biochem/physiol Actions

Odor at 1.0%: Vegetative cabbage and radishlike, green with a musty sulfurous earthiness reminiscent of mustard greens.Taste at 0.5ppm: Green vegetative cabbage, kimchi, radish and wasabi-like with green leafy nuances and imparting a strong trigeminal tongue numbing and raspy sensation.

Safety Profile

Poison by intraperitoneal andsubcutaneous routes. Intensely irritating. Mutation datareported. Moderate fire hazard via heat, flame, andoxidizers. To fight fire, use water, spray, foam, drychemical. When heated to decomposition it emits verytoxic NOx

Solubility in organics

Soluble in alcohol and oils.

Spectrum Detail

Well-known Reagent Company Product Information

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