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Home> Hot Product Listed B   > BTBLOIFADLKOQZ-UHFFFAOYSA-N
53052-06-5 structure

BTBLOIFADLKOQZ-UHFFFAOYSA-N

Iupac Name:3H-[1,3]oxazolo[4,5-b]pyridine-2-thione
CAS No.:53052-06-5
Molecular Weight:152.17
Molecular Formula:C15H11F3 (isomer)
Names and Identifiers
Synonyms

1-(bromomethyl)-2-(3-bromopropyl)benzene 2-(3-bromopropyl)benzyl bromide 38256-57-4 benzene, 1-(bromomethyl)-2-(3-bromopropyl)- SCHEMBL27010

Inchi
InChI=1S/C6H4N2OS/c10-6-8-5-4(9-6)2-1-3-7-5/h1-3H,(H,7,8,10)
InChkey
BRSZJWYJYOGBGK-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(NC(=S)O2)N=C1
Properties
Melting Point
243-246 °C
Vapour
0.00303mmHg at 25°C
Refractive Index
1.6430 (estimate)
Safety and Handling
Safety Statements
24/25
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:152.17g/mol
  • Molecular Formula:C15H11F3
  • Compound Is Canonicalized:True
  • Exact Mass:152.004
  • Monoisotopic Mass:152.004
  • Complexity:162
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.2A^2
  • Heavy Atom Count:10
  • 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: AAADcYBjIABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgQQAAAACATBkgQ9tpLIFACk ADJnZASCiCkxYikJ2CA/bJmOJuLEsZuNMChswBPY6CYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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