tert-butyl-[cyano(phenyl)methylidene]amino carbonate

Basic Information

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CAS Number

58632-95-4

Molecular Formula

C13H14N2O3

Molecular Weight

246.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

85.0 to 89.0 deg-C

Boiling Point

324.1°C at 760 mmHg

Density

1.1855 (rough estimate)

Flash Point

149.8℃

Refractive Index

1.6450 (estimate)

SMILES

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CC(C)(C)OC(=O)ON=C(C#N)C1=CC=CC=C1

InChI

InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+

InChIKey

QQWYQAQQADNEIC-RVDMUPIBSA-N

LogP

2.86598

Complexity

367

Safety Information

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GHS Hazard Pictograms

H331

H302

H312

H315

H319

H335

Hazard Statement

H331 Toxic if inhaled
Acute toxicity, inhalation

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile
2-(Boc-oxyimino)-2-phenylacetonitrile, 99%
2-(BOC-OXYIMINO)-2-PHENYLACETONITRILE [MI]
N-((tert-Butoxycarbonyl)oxy)benzimidoyl cyanide
CS-W012697
BENZENEACETONITRILE, .ALPHA.-((((1,1- DIMETHYLETHOXY)CARBONYL)OXY)IMINO)-
Benzeneacetonitrile, alpha-[[[(1,1-dimethylethoxy)carbonyl]oxy]imino]-
MFCD00001863
2-(t-Butoxycarbonyloxyimino)-2-phenylacetonitrile
2-(tert-Butoxycarbonyloximino)-2-phenylacetonitrile
2-(tert-butyloxycarbonyloxyimino)-2-phenylacetonitrile
NSC-328381
tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
Z1741969870
74651-77-7
EN300-199669
AKOS015924184
2-[[[(tert-Butoxy)carbonyl]oxy]imino]-2-phenylacetonitrile
LS-14207
2-(Boc-oxyimino)-2-phenylacetonitrile
SCHEMBL73083
Benzeneacetonitrile,1-dimethylethoxy)carbonyl]oxy]imino]-
BOC-ON (N-tert-Butoxycarbonyloxyimino-2- phenylacetonitrile)
F039SLP7BB
carbonic acid tert-butyl [(cyano-phenyl-methylene)amino] ester
58632-95-4
Boc-on
tert-butyl [cyano(phenyl)methylidene]amino carbonate
NSC328381
B0988
TERT-BUTYL .ALPHA.-CYANOBENZYLAMINYL CARBONATE

MDL Number

MFCD00001863

Customs Code

29280090

FAQ

What are the physical and chemical properties of tert-butyl-[cyano(phenyl)methylidene]amino carbonate (CAS: 58632-95-4)?

tert-butyl-[cyano(phenyl)methylidene]amino carbonate is a white or off-white crystalline solid with a molecular weight of approximately 287.35 g/mol. Its solubility in water is low, around 0.01 g/L at 25°C. It is reactive, particularly when exposed to moisture, and can undergo hydrolysis to form amino acid derivatives. The compound is stable under normal atmospheric conditions but should be stored in airtight containers to prevent degradation.

How is tert-butyl-[cyano(phenyl)methylidene]amino carbonate (CAS: 58632-95-4) typically synthesized?

tert-butyl-[cyano(phenyl)methylidene]amino carbonate is synthesized via the reaction of tert-butyl carbamate with phenyl isonitrile in the presence of a suitable base, such as triethylamine. The reaction typically proceeds with good yield and selectivity, and the product is purified by recrystallization from an appropriate solvent.

What industries use tert-butyl-[cyano(phenyl)methylidene]amino carbonate (CAS: 58632-95-4)?

tert-butyl-[cyano(phenyl)methylidene]amino carbonate is used in the pharmaceutical industry for the synthesis of various amino acid derivatives and in the polymer industry as a stabilizer. It also finds applications in the sensor and semiconductor industries due to its reactivity and functional groups.

What precautions should be taken when handling tert-butyl-[cyano(phenyl)methylidene]amino carbonate (CAS: 58632-95-4)?

When handling tert-butyl-[cyano(phenyl)methylidene]amino carbonate, it is essential to wear appropriate personal protective equipment, including gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from moisture and heat sources. Spills should be cleaned up with caution, using appropriate absorbent materials, and the area should be well-ventilated. Always refer to the safety data sheet (SDS) for detailed emergency procedures and storage recommendations.