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N-(3-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide structure
N-(3-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide structure

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