(Isothiocyanatomethyl)benzene

Basic Information

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CAS Number

622-78-6

Molecular Formula

C8H7NS

Molecular Weight

149.22 g/mol

Chemical Classification

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

41 °C

Boiling Point

242-243 °C

Density

1.125 g/mL at 25 °C

Water Solubility

Hydrolyzes in water.

Solubility

0.1g/l

Refractive Index

n20/D 1.601(lit.)<br />n20/D 1.602-1.605

SMILES

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S=C=NCc1ccccc1

InChI

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

MDKCFLQDBWCQCV-UHFFFAOYSA-N

LogP

2.2894000000000005

Topological Polar Surface Area

12.36 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

132

Safety Information

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GHS Hazard Pictograms

H315

H319

H334

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 8 Class 8

Sensitiveness

Moisture Sensitive

Synonyms & References

English

Benzylisothiocyanate
BENZYL ISOTHIOCYANATE(AS) PrintBack
BITC
Isothiocyanic Acid Benzyl Ester
1-(Isothiocyanatomethyl)benzene
NSC 118976
Phenylmethyl isothiocyanate
Tromacaps
Tromalyt
Urogran
benzyl isothiocyanate
(Isothiocyanatomethyl)benzene
Benzyl mustard oil
Benzylsenfoel
Isothiocyanic acid, benzyl ester
Benzyl-isothiocyanate
Benzene, (isothiocyanatomethyl)-
isothiocyanatomethylbenzene
Benzylsenfoel [German]
AB 2 (VAN)
alpha-isothiocyanatotoluene
Isothiocyanotaomethylbenzene
isothiocyanatomethyl-benzene
Toluene, alpha-isothiocyanato-
EIN
Benzyl isothiocyanate

MDL Number

MFCD00004819

FAQ

What is (Isothiocyanatomethyl)benzene (CAS: 622-78-6)?

(Isothiocyanatomethyl)benzene (CAS: 622-78-6) is an organic compound with the molecular formula C9H9NS. It is a colorless or pale yellow liquid with a pungent odor. This substance is used in various applications including chemical synthesis, pharmaceuticals, and research due to its unique functional groups.

What are the main uses of (Isothiocyanatomethyl)benzene (CAS: 622-78-6)?

(Isothiocyanatomethyl)benzene (CAS: 622-78-6) is primarily used in the synthesis of pharmaceuticals, as a reagent in organic chemistry, and in research for its unique functional groups. It serves as a valuable intermediate in the production of other compounds and materials.

Is (Isothiocyanatomethyl)benzene (CAS: 622-78-6) safe?

(Isothiocyanatomethyl)benzene (CAS: 622-78-6) can be safe under proper handling and storage. However, it is important to note that it should be handled with care due to its pungent odor and potential for skin and respiratory irritation. Protective measures such as gloves and eye protection are recommended. Storage in a cool, dry place is advised to ensure safety.

How should (Isothiocyanatomethyl)benzene (CAS: 622-78-6) be stored?

(Isothiocyanatomethyl)benzene (CAS: 622-78-6) should be stored in a cool, dry place away from direct sunlight and sources of ignition. It should be kept in a tightly sealed container to prevent contamination and evaporation. The storage area should be well-ventilated to minimize the risk of exposure to the pungent odor and potential hazards.