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Home> Hot Product Listed 2   > 2-(Trifluormethoxy)phenylboronic acid
78628-80-5 structure

2-(Trifluormethoxy)phenylboronic acid

Iupac Name:(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride
CAS No.:78628-80-5
EINECS(EC#): 1312995-182-4
Molecular Weight:327.896
Molecular Formula:C8H11BO3 (isomer)
Names and Identifiers
Synonyms

(2-(trifluoromethoxy)phenyl)boronic acid (2-trifluoromethoxy-phenyl)-boronic acid [2-(trifluoromethoxy)phenyl]boranediol [2-(trifluoromethoxy)phenyl]boronic acid 102352-EP2272817A1 102352-EP2301922A1 2-(trifluoromethoxy)benzene boronic acid 2-(trifluoromethoxy)benzeneboronic acid 2-(trifluoromethoxy)phenyl boronic acid 2-(trifluoromethoxy)phenylboranic acid 2-(Trifluoromethoxy)Phenylboro 2-(trifluoromethoxy)phenylboronic acid 2-(trifluoromethoxy)-phenylboronic acid 2-(trifluoromethoxy)phenyl-boronic acid 2-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride) 2-(trifluoromethoxy)phenylboronic acid. 2-(trifluoromethoxy)phenylboronicacid 2-trifluormethoxyphenylboronic acid 2-trifluoromethoxvphenylboronic acid 2-trifluoromethoxy benzene boronic acid 2-trifluoromethoxybenzeneboronic acid 2-trifluoromethoxyphenyl boronic acid 2-trifluoromethoxyphenylboronic acid 2-trifluoromethoxy-phenyl-boronic acid 2-trifluromethoxyphenyl boronic acid AB0005463 AB1004355 AC-6987 AIJCNTOYZPKURP-UHFFFAOYSA-N AKOS BRN-0449 AKOS004119240 AN-1742 AS-12130 BM248 boronic acid, [2-(trifluoromethoxy)phenyl]- Boronic acid, B-[2-(trifluoromethoxy)phenyl]- CT-357 DB-025025 DTXSID60380411 FT-0084812 I01-0822 JSP003600 mfcd01320763 MOLPORT-000-139-883 o-(trifluoromethoxy)phenylboronic acid OR004336 RARECHEM AH PB 0077 RP09023 RTC-069452 SC-01810 SCHEMBL264406 ST2417182 ST50408523 SY013469 TC-069452 TL8001394 TRA0024351 VB10404 ZINC169743390

Inchi
InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
InChkey
BWMISRWJRUSYEX-SZKNIZGXSA-N
Canonical Smiles
CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21.Cl
Isomers Smiles
CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl
Properties
Appearance
White to pale brownPowder or Crystalline Powder
Melting Point
204-208℃
Boiling Point
233℃
Refractive Index
1.586
Flash Point
162.3°C
Storage temp
Keep Cold
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36/37/39-61-60
Hazard Note
H315; H319; H335; H410
Transport
UN 3077 9/PG 3
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 JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Novartis Ringaskiddy Limited 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

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:327.896g/mol
  • Molecular Formula:C8H11BO3
  • Compound Is Canonicalized:True
  • Exact Mass:327.175
  • Monoisotopic Mass:327.175
  • Complexity:428
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:3.2A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHAAAAAAADgDBGAQyAMMAAADA EiBCAAiCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgMAOgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
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