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Home> Hot Product Listed T   > T6735550
128796-39-4 structure

T6735550

Iupac Name:[4-(trifluoromethyl)phenyl]boronic acid
CAS No.:128796-39-4
Molecular Weight:189.928
Molecular Formula:C15H16N2O2 (isomer)
Names and Identifiers
Synonyms

3-(1-methyl-1h-1,2,3,4-tetrazol-5-yl)-n-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}aniline CHEMBL3456718 MCULE-5004731039 MOLPORT-009-088-761 Z739412800 ZINC58155687

Inchi
InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
InChkey
ALMFIOZYDASRRC-UHFFFAOYSA-N
Canonical Smiles
B(C1=CC=C(C=C1)C(F)(F)F)(O)O
Properties
Melting Point
245-250℃
Vapour
0.00696mmHg at 25°C
Refractive Index
1.461
HS Code
29319090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
HazardClass
IRRITANT
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 128796-39-4 EC: T6735550 ·ECHA C&L Inventory for CAS: CAS: 128796-39-4 EC: T6735550
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:189.928g/mol
  • Molecular Formula:C15H16N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:190.041
  • Monoisotopic Mass:190.041
  • Complexity:164
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:13
  • 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: AAADcYJgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQAACAAADACAGBAwAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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