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Home> Encyclopedia > Hot Product Listed 5   > 5H-2,4a-Methano-4H,7H-oxireno[2,3]cyclohepta[1,2-d][2]benzoxepin-4-one,10,11-bis(acetyloxy)decahydro...
139481-59-7 structure

5H-2,4a-Methano-4H,7H-oxireno[2,3]cyclohepta[1,2-d][2]benzoxepin-4-one,10,11-bis(acetyloxy)decahydro-7-hydroxy-8,8,11a-trimethyl-3-methylene-,(2S,4aS,7R,7aR,10S,11R,11aS,11bS,12aR)- (9CI)

Iupac Name:2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-
4-carboxylic acid
CAS No.:139481-59-7
EINECS(EC#): 206-906-4
Molecular Weight:440.454
Molecular Formula:C19H21F3N6O2 (isomer)
Names and Identifiers
Synonyms

(-)-Secoexsertifolin B 5H-2,4a-Methano-4H,7H-oxireno[2,3]cyclohepta[1,2-d][2]benzoxepin-4-one,10,11-bis(acetyloxy)decahydro-7-hydroxy-8,8,11a-trimethyl-3-methylene-, [2S-(2a,4aa,7b,7ab,10a,11a,11aa,11bR*,12ab)]- Secoexsertifolin B

Inchi
InChI=1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChkey
HTQMVQVXFRQIKW-UHFFFAOYSA-N
Canonical Smiles
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O
Isomers Smiles
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O
Properties
Density
1.102
Melting Point
183-185℃
Boiling Point
726.6°C at 760 mmHg
Vapour
4.39E-24mmHg at 25°C
Refractive Index
1.746
Flash Point
270.8 °C
HS Code
29419000
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
26-36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:440.454g/mol
  • Molecular Formula:C19H21F3N6O2
  • Exact Mass:440.159689
  • Monoisotopic Mass:440.159689
  • Complexity:660
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:119
  • Heavy Atom Count:33
  • 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
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