T0519-5867

Iupac Name：(3,4,5-trifluorophenyl)boronic acid

CAS No.：143418-49-9

Molecular Weight：175.901

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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

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6. Computational chemical data

Molecular Weight：175.901g/mol
Molecular Formula：C_₁₃H_₁₀CL_₂N_₂O_₂
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==

7. Similar Structures Products

cas:143418-49-93,4,5-Trifluorophenylboronic acid

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