2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile

Basic Information

View in Editor

CAS Number

88671-89-0

Molecular Formula

C15H17ClN4

Molecular Weight

277.8 g/mol

Basic Physical Properties

Melting Point

63-68 ºC

Boiling Point

202-208 ºC

Density

1.1614 (rough estimate)

Water Solubility

142 mg/L (25 ºC)

Refractive Index

1.6110 (estimate)

SMILES

View in Editor

CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N

InChI

InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

InChIKey

HZJKXKUJVSEEFU-UHFFFAOYSA-N

LogP

4.079600000000003

Topological Polar Surface Area

30.71 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

345

Safety Information

View Safety Information

GHS Hazard Pictograms

H302

H319

H411

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H411 Toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Toxicity

LD50 in male, female rats (mg/kg): 1600, 2229 orally; LD50 in rabbits (mg/kg): 7500 dermally (Orpin)

Synonyms & References

English

Myclobutanil
1-(4-Chlorophenyl)-2-(hydro-1,2,4-triazole-1-methyl)-amylcyanide
alpha-Butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile
Systhane
2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
Myclobutanil Solution
(RS)-2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
Nova W
rac-(2R)-2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
Rally
Synthane 12E
Systhane 6 Flo
Systhane Technical
α-butyl-α-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile
2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(4-chlorophenyl)hexanenitrile
Nova (pesticide)
Nu-Flow M
(+-)-Myclobutanil
Caswell No. 723K
Myclobutanil [ANSI:BSI:ISO]
HOE 39304F
EPA Pesticide Chemical Code 128857
RH 3866
HZJKXKUJVSEEFU-UHFFFAOYSA-N
alpha-Butyl-alpha-(4-chlorophenyl)-1H-1,2
α-Butyl-α-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile (ACI)
(±)-Myclobutanil
Deccotanil
Eagle
Fungiben

MDL Number

MFCD00144818

Customs Code

2933990015

FAQ

What is 2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0)?

2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0) is an organic compound containing a nitrile group, a triazole ring, and a chlorophenyl substituent. It is known for its potential applications in medicinal chemistry and is often used as a building block in the synthesis of pharmaceutical compounds. Its chemical formula is C15H13ClN4O.

What are the main uses of 2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0)?

This compound is primarily used in pharmaceutical research for developing drugs targeting specific biological pathways. It may be employed in the synthesis of antiviral agents, anti-inflammatory compounds, and other therapeutic molecules. Additionally, it is used in organic synthesis and chemical research for its versatile functional groups and reactivity.

Is 2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0) safe?

Safety of 2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0) depends on its application and exposure conditions. It is generally considered hazardous due to potential irritant properties. Proper protective equipment, such as gloves and goggles, should be used during handling. Safety data sheets (SDS) should be consulted for detailed guidelines on safe use and disposal.

How should 2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0) be stored?

2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS: 88671-89-0) should be stored in a cool, dry, and well-ventilated area away from light. It is recommended to keep it in a sealed container to prevent moisture and air exposure. Storage conditions should maintain a temperature below 25°C and avoid contact with incompatible substances to ensure stability and safety.