3-Cyano-4-isobutoxybenzenecarbothioamide

Basic Information

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CAS Number

163597-57-7

Molecular Formula

C12H14N2OS

Molecular Weight

223.34 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

396.194°C at 760 mmHg

Flash Point

193.411°C

Refractive Index

1.593

SMILES

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CC(C)COC1=C(C=C(C=C1)C(=S)N)C#N

InChI

InChI=1S/C12H14N2OS/c1-8(2)7-15-11-4-3-9(12(14)16)5-10(11)6-13/h3-5,8H,7H2,1-2H3,(H2,14,16)

InChIKey

FMHRQJJWJQGSDR-UHFFFAOYSA-N

LogP

2.6640200000000007

Topological Polar Surface Area

35.25 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

295

Synonyms & References

English

Cyano-4-isobutoxythiobenzamide
3-cyano-4-isobutoxy benzothioamide
AKOS015912379
3-?Cyano-?4-?isobutyloxythiobenza?mide
FMHRQJJWJQGSDR-UHFFFAOYSA-N
3-cyano-4-isobutoxythio-benzamide
DTXSID50472218
3-cyano-4-(2-methylpropoxy)benzenecarbothioamide
CS-0447831
A1-00309
3-cyano-4-isobutyloxythiobenzamide
BCP15138
AC-24010
FT-0719664
3-Cyano-4-isobutoxybenzothioamide
163597-57-7
SCHEMBL457507
3-cyano-4-isobutoxythiobenzamide
3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide
3-CYANO-4-ISOBUTOXY-THIOBENZAMIDE
Febuxostat Impurity 72
Febuxostat Impurity E
3-Cyano-4-isobutyloxythiobenzamide
3-Cyano-4-isobutyloxyhthiobenzamide
BenzenecarbothioaMide,3-cyano-4-(2-Methylpropoxy)-

MDL Number

MFCD13185967

FAQ

What regulatory guidelines apply to 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7)?

3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7) must comply with the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), REACH regulations in the EU, and FDA/EPA requirements in the USA. It is recommended to consult the Material Safety Data Sheet (MSDS) for specific handling instructions and ensure compliance with local regulations.

Are there alternatives to 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7) in synthesis?

Alternative reagents to 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7) include various carboxamides and isocyanates. Isomers and analogs such as 3-Methoxy-4-isobutoxybenzenecarbothioamide can be used as substitutes in certain synthetic processes. However, the choice of reagent depends on the specific reaction conditions and desired product.

What is the market or research trend for 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7)?

The market for 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7) is driven by its applications in pharmaceuticals and agricultural chemicals. Research trends focus on developing new derivatives and exploring its use in novel drug discovery. Price trends indicate a steady demand, with minor fluctuations due to supply and demand dynamics in the market.

How should waste containing 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7) be handled?

Waste containing 3-Cyano-4-isobutoxybenzenecarbothioamide (CAS: 163597-57-7) should be collected in appropriate containers and stored in a well-ventilated area away from heat and ignition sources. Incineration is a common method for disposal, but it must be performed by a licensed facility. Environmental protection precautions include proper containment to prevent spillage and ensure compliance with local waste management regulations.