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Benzyl isothiocyanate

Benzyl isothiocyanate structure

CAS No:
622-78-6
Formula:
C8H7NS
Chemical Name:
Benzyl isothiocyanate
Synonyms:
Benzene,(isothiocyanatomethyl)-;Isothiocyanic acid,benzyl ester;(Isothiocyanatomethyl)benzene;Benzyl mustard oil;AB 2;Tromacaps;Tromalyt;Urogran;Benzyl isothiocyanate;Phenylmethyl isothiocyanate;NSC 118976;1-(Isothiocyanatomethyl)benzene
Categories:
Chemical Reagents > Organic Reagents

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].

Solid|Pale yellowish liquid; Strong penetrating aroma

Benzyl isothiocyanate is an isothiocyanate. It has a role as an antibacterial drug.

Benzyl isothiocyanate Basic Attributes

Molecular Weight：

149.21

Exact Mass：

149.21

BRN：

386135

EC Number：

210-753-9

UNII：

871J6YOR8Q

NSC Number：

758206|118976

DSSTox ID：

DTXSID0020155

HScode：

29309090

Characteristics

PSA：

44.4

XLogP3：

3.16

Appearance：

Clear yellow Liquid

Density：

1.1234 g/cm³ @ Temp: 20 °C

Melting Point：

41 °C

Boiling Point：

243 °C

Flash Point：

>235 °F

Refractive Index：

1.560

Water Solubility：

Hydrolyzes in water.

Storage Conditions：

2-8°C

Vapor Pressure：

0.02 mmHg

Toxicity：

Abdominal cavity-rat LDL0: 100 mg/kg; abdominal cavity-mouse LDL0: 100 mg/kg

Flammability characteristics：

Open flame, high heat, oxidant is flammable; high heat emits toxic nitrogen oxides and sulfur oxides gas

Safety Information

Packing level：

III

Hazard category：

Transport codes：

2810

wgk germany：

hazard class code：

20/21/22-36/37/38-42/43

safety instructions：

26-36/37/39

RTECS Number：

NX8250000

Marks：

Xn,C,T

Storage features：

The warehouse is ventilated at low temperature and dry; stored separately from oxidants, acids and food additives

Hazard note：

Corrosive/Harmful/Store under nitrogen

Precautionary statement(s)：

P261-P280-P305 + P351 + P338-P342 + P311

Hazard Statements：

H302-H312-H315-H319-H332-H334-H335

GHS Classification：

|Warning|H319 (99.72%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P261, P264, P271, P280, P304+P340, P305+P351+P338, P312, P337+P313, P403+P233, P405, and P501|Aggregated GHS information provided by 1423 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

highly toxic

Drug Information

MeSH Entry Terms：

benzyl isothiocyanate

Benzyl isothiocyanate Use and Manufacturing

Uses

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

Manufacturing Info：

Benzene, (isothiocyanatomethyl)-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:149.21
XLogP3:3.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:149.02992040
Monoisotopic Mass:149.02992040
Topological Polar Surface Area:44.4
Heavy Atom Count:10
Complexity:132
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Downstream Products

Benzylamine

Recommended Suppliers of Benzyl isothiocyanate

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benzyl isothiocyanate, CAS:622-78-6

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CAS No.: 622-78-6

Grade: Reagent Grade

Content: 99%

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Content: 99%

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