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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Syntheses Material Intermediates
T0519-5867 structure
T0519-5867 structure

T0519-5867

Iupac Name:(3,4,5-trifluorophenyl)boronic acid
CAS No.:143418-49-9
Molecular Weight:175.901
1. Names and Identifiers
1.1 Name
T0519-5867
1.2 Synonyms

AC1MODMV MCULE-2233699295 methyl 3-({1-[(2,6-dibromo-4-methylphenyl)carbamoyl]ethyl}amino)-4-methylbenzoate methyl 3-[[1-(2,6-dibromo-4-methylanilino)-1-oxopropan-2-yl]amino]-4-methylbenzoate MOLPORT-004-027-465 Z56941478

1.3 CAS No.
143418-49-9
1.4 CID
2734671
1.5 Molecular Formula
C13H10CL2N2O2 (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. 3D Conformer
3. Properties
3.1 Melting Point
290-295℃
3.2 Vapour
0.00513mmHg at 25°C
3.3 Refractive Index
1,423-1,425
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 HazardClass
IRRITANT
4.4 Transport
3077
5. 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

6. Computational chemical data
  • Molecular Weight:175.901g/mol
  • Molecular Formula:C13H10CL2N2O2
  • 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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