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Home> Hot Product Listed Z   > ZINC58268929
21906-31-0 structure

ZINC58268929

Iupac Name:1-(2-bromophenyl)propan-2-one
CAS No.:21906-31-0
Molecular Weight:213.074
Molecular Formula:C24H23CLN2O5 (isomer)
Names and Identifiers
Synonyms

3-[4-(1-methyl-1h-imidazole-2-carbonyl)phenyl]-1-{[2-(1h-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}urea MCULE-3572151723 MOLPORT-009-315-424 T6815748 Z416101574

Inchi
InChI=1S/C9H9BrO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChkey
TZIAZLUAMDLDJF-UHFFFAOYSA-N
Canonical Smiles
CC(=O)CC1=CC=CC=C1Br
Properties
Vapour
0.0119mmHg at 25°C
Refractive Index
1.5575-1.5595
HS Code
2914700090
Safety and Handling
Safety Statements
S24/25
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:213.074g/mol
  • Molecular Formula:C24H23CLN2O5
  • Compound Is Canonicalized:True
  • Exact Mass:211.984
  • Monoisotopic Mass:211.984
  • Complexity:145
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^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: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASAmAAyAIAAAACI AqBSAAACAAAgAAQIiAEAAKgIIDKAFRCAIAAggAAIihcIiICOAAAAAAAAgAAAAAAAAAEAAAAAAAAA AA==
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