Albendazole Impurity 5 (2-Nitro-4-Thiocyanatoaniline)

Basic Information

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CAS Number

54029-45-7

Molecular Formula

C7H5N3O2S

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

113 °C

Boiling Point

378.9°C at 760 mmHg

SMILES

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C1=CC(=C(C=C1SC#N)[N+](=O)[O-])N

InChI

InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

InChIKey

QUWHIBBGKKRYFW-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

244

Safety Information

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Hazard Statement

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

Sensitiveness

对湿度敏感

Synonyms & References

English

SCHEMBL1417306
DS-9215
1-amino-2-nitro-4-thiocyanatobenzene
2-nitro-4-thiocyanato-aniline
UNII-P5R584ZAAL
2-Nitro-4-thiocyanoaniline
4-Amino-3-nitrophenyl thiocyanate #
ANILINE, 2-NITRO-4-THIOCYANATO
Tox21_202844
NCGC00260390-01
DTXCID7017038
Q27286253
4-thiocyanato-2-nitroaniline
CHEMBL3183259
P5R584ZAAL
[(4-amino-3-nitrophenyl)sulfanyl]formonitrile
4-Amino-3-nitrophenyl thiocyanate
(4-amino-3-nitrophenyl) thiocyanate
CS-W015724
4-thiocyanato-2-nitro-aniline
Thiocyanic acid, 4-amino-3-nitrophenyl ester
DTXSID9037038
2-Nitro-4-thiocyanatoaniline, 95%
FT-0673012
AC-24176
D70925
2-Nitro-4-thiocyanatoaniline
2-Nitro-4-thiocyanato Aniline
MFCD00463878
CAS-54029-45-7
2-Nitro-p-Thiocyanoaniline

MDL Number

MFCD00463878

Customs Code

2930909090

FAQ

What are the physical and chemical properties of Albendazole Impurity 5 (CAS: 54029-45-7)?

Albendazole Impurity 5 (CAS: 54029-45-7) is a crystalline solid with a molecular weight of approximately 213.17 g/mol. It has a low solubility in water but is soluble in organic solvents such as ethanol and acetone. Chemically, it is relatively stable but can react with strong oxidizing agents. It is often used as an intermediate in the synthesis of Albendazole, a widely used antihelminthic drug.

How is Albendazole Impurity 5 (CAS: 54029-45-7) typically synthesized?

Albendazole Impurity 5 (CAS: 54029-45-7) is typically synthesized through a multi-step process involving nitration and thiocyanation reactions. The process requires careful control of reaction conditions to achieve high selectivity and yield. Commonly used catalysts include sulfuric acid and sodium thiocyanate. Detailed procedures are available in the literature and industrial patents.

What industries use Albendazole Impurity 5 (CAS: 54029-45-7)?

Albendazole Impurity 5 (CAS: 54029-45-7) is primarily used in the pharmaceutical industry as an intermediate in the synthesis of Albendazole, an antihelminthic drug. It is also of interest in academic research for studying drug metabolism and biotransformation processes. Limited data suggest potential applications in environmental chemistry and analytical chemistry as a reference compound.

What precautions should be taken when handling Albendazole Impurity 5 (CAS: 54029-45-7)?

When handling Albendazole Impurity 5 (CAS: 54029-45-7), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to avoid inhalation of dust or vapors. Spills should be cleaned up immediately using appropriate absorbents, and the area should be thoroughly washed down. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information.