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Home> Hot Product Listed 2   > 2-CHLORO-5-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID
93904-46-2 structure

2-CHLORO-5-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

Iupac Name:potassium;sodium;2-[4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl sulfate
CAS No.:93904-46-2
Molecular Weight:587.551
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

(2-chloro-5-(trifluoromethoxy)phenyl)boronicacid [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid 2-CHLORO-5-(TRIFLUOROMETHOXY)BENZENEBORONIC ACID 2-CHLORO-5-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID 2-chloro-5-trifluoromethoxyphenylboronic acid 4CH-015360 AB0011375 ak-40402 AX8008026 BAEHYECKXGVYKR-UHFFFAOYSA-N BM581 Boronic acid, B-[2-chloro-5-(trifluoromethoxy)phenyl]- CS-0029535 DB-010378 DS-1538 DTXSID40376832 I04-2498 mfcd06656267 MOLPORT-000-139-417 OR057819 PC2997 RP08971 RTC-068606 SC-70270 SCHEMBL3993839 ST2414170 TC-068606 ZINC169744817 zx-ap002023 zxba000448

Inchi
InChI=1S/C18H17N5O10S2.K.Na/c1-11-17(20-19-15-10-13(23(26)27)4-7-16(15)24)18(25)22(21-11)12-2-5-14(6-3-12)34(28,29)9-8-33-35(30,31)32;;/h2-7,10,17,24H,8-9H2,1H3,(H,30,31,32);;/q;2*+1/p-2
InChkey
JOPHVJDAOSNSKD-UHFFFAOYSA-L
Canonical Smiles
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])[O-])C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[K+]
Properties
Appearance
Solid
Flash Point
140.4°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:587.551g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:586.98
  • Monoisotopic Mass:586.98
  • Complexity:1060
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:244A^2
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADccB7vCBgQAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQMAAAACCzl0Aayx4IQQAqr ASVyU3DSBAAhKhA6iBm3bIoKZjLg0dOUMAhkzBHoyAewQAAAAEQAAAQAEAAAiAAACAAgAAAAAAAA AA==
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