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Home> Hot Product Listed N   > nsc-343546
774608-13-8 structure

nsc-343546

Iupac Name:(5-bromo-2-methylphenyl)boronic acid
CAS No.:774608-13-8
Molecular Weight:214.853
Molecular Formula:C19H19N5O2S (isomer)
Names and Identifiers
Synonyms

5-(4-isopropyl-phenylamino)-[1,3,4]thiadiazole-2-thiol 5-{[4-(propan-2-yl)phenyl]amino}-1,3,4-thiadiazole-2-thiol AC1Q1OS8 AKOS000115886 CHEMBL2132611 EN300-03061 mfcd02724842 mls003170999 MOLPORT-000-869-298 NE59999 nsc343546 OPREA1_264852 SBB038392 smr001874910 ZINC3243420

Inchi
InChI=1S/C7H8BBrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3
InChkey
QOZFXELTNKMOQP-UHFFFAOYSA-N
Canonical Smiles
B(C1=C(C=CC(=C1)Br)C)(O)O
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:214.853g/mol
  • Molecular Formula:C19H19N5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:213.98
  • Monoisotopic Mass:213.98
  • Complexity:132
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:11
  • 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: AAADccJgMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGABACAABrACAGAAyAIAAAACA AiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgAAOAgAAAAAAAAAEAAAAAAAAAAAAAAAA AA==
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