1-(Benzyloxy)-3-isothiocyanatobenzene

Basic Information

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CAS Number

206559-36-6

Molecular Formula

C14H11NOS

Molecular Weight

241.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

45-48°C

Boiling Point

398.3°C at 760 mmHg

Density

1.09

Flash Point

194.7°C

Refractive Index

1.582

SMILES

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C1=CC=C(C=C1)COC2=CC=CC(=C2)N=C=S

InChI

InChI=1S/C14H11NOS/c17-11-15-13-7-4-8-14(9-13)16-10-12-5-2-1-3-6-12/h1-9H,10H2

InChIKey

QJLFNDXMZQJMDL-UHFFFAOYSA-N

LogP

3.999900000000003

Topological Polar Surface Area

21.59 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

269

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H317 May cause an allergic skin reaction
Sensitization, Skin

H318 Causes serious eye damage
Serious eye damage/eye irritation

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

H410 Very toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 9 Class 9

Sensitiveness

Moisture Sensitive

Synonyms & References

English

AKOS005207275
1-isothiocyanato-3-phenylmethoxy-benzene
DTXSID50340089
SY062277
SCHEMBL1399693
1-(Benzyloxy)-3-isothiocyanatobenzene
3-Benzyloxyphenyl isothiocyanate
1-isothiocyanato-3-phenylmethoxybenzene
A814772
FT-0615106
3-benzyloxyphenyl isothiocyanate, AldrichCPR
3-Benzyloxyphenylisothiocyanate
3-(Benzyloxy)phenyl Isothiocyanate
BP-11168
AS-11548
1-(Benzyloxy)-3-isothiocyanatobenzene #
MFCD00060374
206559-36-6
D82077
Benzene, 1-isothiocyanato-3-(phenylmethoxy)-
1-(benzyloxy)-3-isothiocyanatobenzene
QJLFNDXMZQJMDL-UHFFFAOYSA-N
3-(phenylmethoxy)benzenisothiocyanate
VZ26378

MDL Number

MFCD00060374

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6)?

1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6) is a solid with a crystalline form at room temperature. Its molecular weight is approximately 261.26 g/mol. This compound is soluble in organic solvents like ethanol and acetone but has limited solubility in water. It is a reactive compound, showing characteristic reactivity towards nucleophiles due to the presence of the isothiocyanate group.

How is 1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6) typically synthesized?

1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6) can be synthesized through a multi-step process involving the protection of a hydroxyl group, followed by the introduction of the isothiocyanate group. Commonly, benzyl bromide is reacted with phenol to form benzyl benzoate, which is then treated with potassium thiocyanate and a suitable base under reflux conditions to yield the target compound. The overall process requires careful control of reaction conditions to achieve high yield and selectivity.

What industries use 1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6)?

1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6) is primarily used in the pharmaceutical industry for the synthesis of bioactive compounds. It also has applications in the polymer industry as a monomer for the preparation of novel polymers. Additionally, it can be used in the development of sensors and semiconductors due to its unique chemical properties.

What precautions should be taken when handling 1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6)?

When handling 1-(Benzyloxy)-3-isothiocyanatobenzene (CAS: 206559-36-6), it is essential to use appropriate personal protective equipment (PPE), such as gloves, goggles, and a lab coat. This compound should be stored in a cool, dry place away from direct sunlight and sources of heat. In case of a spill, it should be immediately contained and disposed of according to local regulations. Always refer to the safety data sheet (SDS) for specific guidelines and emergency procedures.