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Home> Hot Product Listed M   > MLS000326936
143418-49-9 structure

MLS000326936

Iupac Name:(3,4,5-trifluorophenyl)boronic acid
CAS No.:143418-49-9
Molecular Weight:175.901
Molecular Formula:C26H31FN2O4S (isomer)
Names and Identifiers
Synonyms

3P-342S AC1MY5TX AKOS005088982 CHEMBL1385649 HMS2296M19 KS-000036DV MCULE-5197174213 MOLPORT-002-866-099 n-(1-benzyl-3-cyano-4,5-dimethyl-1h-pyrrol-2-yl)-4-methylbenzamide n-(1-benzyl-3-cyano-4,5-dimethyl-1h-pyrrol-2-yl)-4-methylbenzenecarboxamide n-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-4-methylbenzamide OPREA1_244842 smr000179499 ZINC5928645

Inchi
InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
InChkey
UHDDEIOYXFXNNJ-UHFFFAOYSA-N
Canonical Smiles
B(C1=CC(=C(C(=C1)F)F)F)(O)O
Properties
Melting Point
290-295℃
Vapour
0.00513mmHg at 25°C
Refractive Index
1,423-1,425
HS Code
29163990
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
HazardClass
IRRITANT
Transport
3077
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
CENTIPHARM 2010
more >
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

Computational chemical data
  • Molecular Weight:175.901g/mol
  • Molecular Formula:C26H31FN2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:176.026
  • Monoisotopic Mass:176.026
  • Complexity:146
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:40.5A^2
  • 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: AAADcYJgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQAACAAACACAEAgwAIAAAACA ACBCAAACAAAgAAAAiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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