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Home> Hot Product Listed T   > T6740984
139301-27-2 structure

T6740984

Iupac Name:[4-(trifluoromethoxy)phenyl]boronic acid
CAS No.:139301-27-2
Molecular Weight:205.927
Molecular Formula:C21H28N4O3 (isomer)
Names and Identifiers
Synonyms

MCULE-8914818662 MOLPORT-009-111-869 n-(1-benzyl-1,2,3,4-tetrahydroquinolin-6-yl)-3-{3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanamide Z927310744 ZINC58134941

Inchi
InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
InChkey
HUOFUOCSQCYFPW-UHFFFAOYSA-N
Canonical Smiles
B(C1=CC=C(C=C1)OC(F)(F)F)(O)O
Properties
Melting Point
123-127℃
Vapour
0.00786mmHg at 25°C
Refractive Index
1.461
HS Code
29319090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 139301-27-2 EC: T6740984 ·ECHA C&L Inventory for CAS: CAS: 139301-27-2 EC: T6740984
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:205.927g/mol
  • Molecular Formula:C21H28N4O3
  • Compound Is Canonicalized:True
  • Exact Mass:206.036
  • Monoisotopic Mass:206.036
  • Complexity:178
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:49.7A^2
  • Heavy Atom Count:14
  • 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: AAADcYJgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGwAACAAACASAkBAwBoAABACA ACBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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