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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenoic acid,3-phenyl-, gallium salt (9CI)
15084-55-6 structure

2-Propenoic acid,3-phenyl-, gallium salt (9CI)

Iupac Name:7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
CAS No.:15084-55-6
EINECS(EC#): 247-535-8
Molecular Weight:257.145
Molecular Formula:C21H19NO3 (isomer)
Names and Identifiers
Synonyms

Cinnamicacid, gallium salt (8CI) Gallium cinnamate (7CI)

Inchi
InChI=1S/C10H9BrOS/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
InChkey
RTRHFNSMIKVOHZ-UHFFFAOYSA-N
Canonical Smiles
C1CC(=O)C2=C(C=CC(=C2)Br)SC1
Properties
Density
0.8340
Boiling Point
627.1°Cat760mmHg
Flash Point
207.9°C
HS Code
2934999090
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:257.145g/mol
  • Molecular Formula:C21H19NO3
  • Compound Is Canonicalized:True
  • Exact Mass:255.956
  • Monoisotopic Mass:255.956
  • Complexity:207
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:42.4A^2
  • Heavy Atom Count:13
  • 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: AAADccBwIABAEAAAAAAAAAAAAAAAAAAAAAAwAAAABIAAAAABAAAAGgRAAAABrASE2ACwAYAAAAiI AqBSAAACAAAkCBQIiBkAAOgIIDKgFRCAIQAggAAoi5cIiICOAAEAEAAEAAAAAgAgAAgAAAAAAAAA AA==
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