5H-Benzocyclohepten...

5H-Benzocyclohepten-5-one,2-(acetyloxy)-6,7-dihydro-1-methoxy- CAS NO.54130-98-2

5H-Benzocyclohepten-5-one,2-(acetyloxy)-6,7-dihydro-1-methoxy- CAS NO.54130-98-2

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5H-Benzocyclohepten-5-one,2-(acetyloxy)-6,7-dihydro-1-methoxy- 54130-98-2 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

【Name】
5H-Benzocyclohepten-5-one,2-(acetyloxy)-6,7-dihydro-1-methoxy-
【Iupac name】
(4-methoxy-9-oxo-7,8-dihydrobenzo[7]annulen-3-yl) acetate
【CAS Registry number】
54130-98-2
【Synonyms】
2-Acetoxy-6,7-dihydro-1-methoxy-5H-benzocyclohepten-5-one
NSC 244583
【Molecular Formula】
C14H14 O4 (Products with the same molecular formula)
【Molecular Weight】
246.2586
【Inchi】
InChI=1/C14H14O4/c1-9(15)18-13-8-7-10-11(14(13)17-2)5-3-4-6-12(10)16/h3,5,7-8H,4,6H2,1-2H3
【Canonical SMILES】
CC(=O)OC1=C(C2=C(C=C1)C(=O)CCC=C2)OC
Chemical and Physical Properties
【Density】
1.198g/cm3
【Boiling Point】
405.5°C at 760 mmHg
【Refractive Index】
1.549
【Flash Point】
181.4°C
【Computed Properties】
Molecular Weight:246.25856 [g/mol]
Molecular Formula:C14H14O4
XLogP3-AA:2.2
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:3
Tautomer Count:16
Exact Mass:246.089209
MonoIsotopic Mass:246.089209
Topological Polar Surface Area:52.6
Heavy Atom Count:18
Formal Charge:0
Complexity:361
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Ring Count:2
Effective Rotor Count:3.4
Conformer Sampling RMSD:0.6
CID Conformer Count:28

 

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