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SCHEMBL8765922 structure
SCHEMBL8765922 structure

SCHEMBL8765922

CAS No.:54141-69-4
Molecular Weight:394.423
1. Names and Identifiers
1.1 Name
SCHEMBL8765922
1.2 Synonyms

152356-63-3 3-nitro-6,7,8,9-tetrahydro-5h-benzocyclohepten-5,6-epoxide

1.3 CAS No.
54141-69-4
1.4 CID
1548993
1.5 Molecular Formula
C9H17BR (isomer)
1.6 Inchi
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m0/s1
1.7 InChkey
JUVIOZPCNVVQFO-ORYQWCPZSA-N
1.8 Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
1.9 Isomers Smiles
CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC
2. Properties
3.1 Refractive Index
1.591
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:394.423g/mol
  • Molecular Formula:C9H17BR
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:394.14163842
  • Monoisotopic Mass:394.14163842
  • Complexity:664
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:63.2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1