N-(3-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
- Iupac Name：(3,4,5-trifluorophenyl)boronic acid
- CAS No.: 143418-49-9
- Molecular Weight：175.901
- Modify Date.: 2022-02-11 10:00
1. Names and Identifiers
- 1.1 Name
- N-(3-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
- 1.2 Synonyms
AKOS005098705 MOLPORT-002-875-720 n-(3-methylphenyl)-2-[2-(trifluoromethyl)-1h-1,3-benzodiazol-1-yl]propanamide
- 1.3 CAS No.
- 143418-49-9
- 1.4 CID
- 2734671
- 1.5 Molecular Formula
- C18H20ClN3O4S (isomer)
- 1.6 Inchi
- InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
- 1.7 InChkey
- UHDDEIOYXFXNNJ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- B(C1=CC(=C(C(=C1)F)F)F)(O)O
- 1.9 Isomers Smiles
- B(C1=CC(=C(C(=C1)F)F)F)(O)O
2. Properties
- 3.1 Melting point
- 290-295℃
- 3.1 Refractive index
- 1,423-1,425
- 3.1 Vapour pressure
- 0.00513mmHg at 25°C
- 3.1 Precise Quality
- 176.02600
- 3.1 PSA
- 40.46000
- 3.1 logP
- -0.21630
3. Safety and Handling
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 Hazard Class
- IRRITANT
- 4.1 RIDADR
- 3077
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 175.901g/mol
- Molecular Formula: C18H20ClN3O4S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 176.0256440
- Monoisotopic Mass: 176.0256440
- Complexity: 146
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 40.5
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYJgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQAACAAACACAEAgwAIAAAACAACBCAAACAAAgAAAAiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
![N-(3-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide structure](http://structimg.guidechem.com/4/52/1916091.png)
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