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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Syntheses Material Intermediates  /  Antibiotic and antimicrobial agents
8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine structure
8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine structure

8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine

Iupac Name:9,9-dimethyl-2-nitrofluorene
CAS No.:605644-46-0
Molecular Weight:239.274
1. Names and Identifiers
1.1 Name
8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
1.2 Synonyms

1H-2-Benzazepine, 2,3,4,5-tetrahydro-8-nitro- 8-nitro-2,3,4,5-tetrahydro-1H-benzo[c]azepine

1.3 CAS No.
605644-46-0
1.4 CID
46912048
1.5 Molecular Formula
C15H22BNO3 (isomer)
1.6 Inchi
InChI=1S/C15H13NO2/c1-15(2)13-6-4-3-5-11(13)12-8-7-10(16(17)18)9-14(12)15/h3-9H,1-2H3
1.7 InChkey
SPNVINZCDHRVAI-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-])C
1.9 Isomers Smiles
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-])C
2. Properties
2.1 Melting Point
101.0 to 105.0 deg-C
2.2 Boiling Point
398.5±15.0 °C(Predicted)
3. 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

4. Computational chemical data
  • Molecular Weight:239.274g/mol
  • Molecular Formula:C15H22BNO3
  • Compound Is Canonicalized:True
  • Exact Mass:239.095
  • Monoisotopic Mass:239.095
  • Complexity:347
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:45.8A^2
  • Heavy Atom Count:18
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHAAEAAAADgiBGAAywIAQQACB AiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgMAPiAAAQAAQAAAQAACAACAAAQAACAAA AA==
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