CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 182.44 Ų [M+H]+ [CCS Type: TW] |
|---|---|
| Kovats Retention Index | 2776 2782 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Environment GHS09 |
| GHS Hazard Statements |
H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P391:Collect spillage. Hazardous to the aquatic environment P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 336.8 g/mol |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 336.1141743 g/mol |
| Monoisotopic Mass | 336.1141743 g/mol |
| Topological Polar Surface Area | 54.5 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 434 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.