6-(2,4-dichlorophenyl)-3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- Iupac Name：(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
- CAS No.: 83657-22-1
- Molecular Weight：291.779
- Modify Date.: 2022-03-25 09:01
1. Names and Identifiers
- 1.1 Name
- 6-(2,4-dichlorophenyl)-3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
- 1.2 CAS No.
- 83657-22-1
- 1.3 CID
- 6436604
- 1.4 Molecular Formula
- C27H19ClN2O4S (isomer)
- 1.5 Inchi
- InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
- 1.6 InChkey
- YNWVFADWVLCOPU-MDWZMJQESA-N
- 1.7 Canonical Smiles
- CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
- 1.8 Isomers Smiles
- CC(C)(C)C(/C(=C\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O
2. Properties
- 3.1 Density
- 1.6±0.1 g/cm3 (Predicted)
- 3.1 Melting point
- 153 deg C
- 3.1 Boiling point
- 679.1±55.0 °C at 760 mmHg (Predicted)
- 3.1 Refractive index
- 1.579
- 3.1 Precise Quality
- 291.11400
- 3.1 PSA
- 50.94000
- 3.1 logP
- 3.33660
3. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- 22
- 4.1 Safety Statements
- 22
- 4.1 Hazard Declaration
- H302
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 291.779g/mol
- Molecular Formula: C27H19ClN2O4S
- Compound Is Canonicalized: True
- XLogP3-AA: 3.6
- Exact Mass: 291.1138399
- Monoisotopic Mass: 291.1138399
- Complexity: 346
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 50.9
- Heavy Atom Count: 20
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADh6hmCY3EIYIEgCiAiRDZAASAAswh4AdyAAIAoiKPCKBmxCEcAAogAIYmAcAgAAPBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
-
893773-47-2
3-(2,4-dichlorophenyl)-6-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
-
876889-18-8
6-(2,5-Dichlorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
-
876884-84-3
6-(2,4-Dichlorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
-
951951-08-9
6-(2,4-dichlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
-
73023-51-5
3,6-bis(3,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
-
128032-41-7
3,6-Bis(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
-
947899-95-8
6-(2,5-dichlorophenyl)-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
![6-(2,4-dichlorophenyl)-3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole structure](http://structimg.guidechem.com/8/56/15500935.png)
skype