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Home> Encyclopedia > Hot Product Listed 5   > 5H-Benzo[4,5]cyclohepta[1,2-b]pyridin-5-ol,5-ethynyl-10,11-dihydro-
75888-03-8 structure

5H-Benzo[4,5]cyclohepta[1,2-b]pyridin-5-ol,5-ethynyl-10,11-dihydro-

Iupac Name:1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-diazinan-2-one
CAS No.:75888-03-8
Molecular Weight:238.2001
Molecular Formula:C12H8O2S2 (isomer)
Names and Identifiers
Synonyms

1-aza-5h-dibenzo(a,d)cyclohepten-5-ol, 10,11-dihydro-5-ethynyl- 2-ethynyl-7-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol 5-ethynyl-10,11-dihydro-5h-benzo[4,5]cyclohepta[1,2-b]pyridin-5-ol 5h-benzo(4,5)cyclohepta(1,2-b)pyridin-5-ol, 10,11-dihydro-5-ethynyl- AC1L1UMG brn 1469717 CTK8I1654 LS-33784

Inchi
InChI=1/C9H10N4O4/c14-9-10-4-1-5-12(9)11-6-7-2-3-8(17-7)13(15)16/h2-3,6H,1,4-5H2,(H,10,14)/b11-6+
Canonical Smiles
C1CNC(=O)N(C1)N=CC2=CC=C(O2)[N+](=O)[O-]
Isomers Smiles
C1CNC(=O)N(C1)/N=C/C2=CC=C(O2)[N+](=O)[O-]
Properties
Boiling Point
390.5 °C at 760 mmHg
Refractive Index
1.684
Flash Point
137.8ºC
Safety and Handling
Safety Statements
Poison by ingestion. Moderately toxic by intraperitoneal route. Experimental teratogenic effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
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:238.2001g/mol
  • Molecular Formula:C12H8O2S2
  • Exact Mass:238.070205
  • Monoisotopic Mass:238.070205
  • Complexity:340
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:104
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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