Methanediol,1-[2-(a...

Methanediol,1-[2-(acetyloxy)-3,5-dibromophenyl]-, 1,1-diacetate 5346-20-3

Methanediol,1-[2-(acetyloxy)-3,5-dibromophenyl]-, 1,1-diacetate 5346-20-3

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1 Kilogram

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  • Purity: 99%
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Keywords

Methanediol,1-[2-(acetyloxy)-3,5-dibromophenyl]-, 1,1-diacetate 5346-20-3 C13H12 Br2 O6

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:1|Metric Ton|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

Identification and Related Records
【Name】
Methanediol,1-[2-(acetyloxy)-3,5-dibromophenyl]-, 1,1-diacetate
【CAS Registry number】
5346-20-3
【Synonyms】
Methanediol,[2-(acetyloxy)-3,5-dibromophenyl]-, diacetate (9CI)
NSC 1798
【Molecular Formula】
C13H12 Br2 O6 (Products with the same molecular formula)
【Molecular Weight】
424.0388
【Inchi】
InChI=1/C13H12Br2O6/c1-6(16)19-12-10(4-9(14)5-11(12)15)13(20-7(2)17)21-8(3)18/h4-5,13H,1-3H3
【Canonical SMILES】
CC(=O)OC1=C(C=C(C=C1C(OC(=O)C)OC(=O)C)Br)Br
Chemical and Physical Properties
【Density】
1.699g/cm3
【Boiling Point】
443.5°Cat760mmHg
【Refractive Index】
1.554
【Flash Point】
222°C
【Computed Properties】
Molecular Weight:424.03878 [g/mol]
Molecular Formula:C13H12Br2O6
XLogP3-AA:2.8
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:7
Exact Mass:423.898017
MonoIsotopic Mass:421.900063
Topological Polar Surface Area:78.9
Heavy Atom Count:21
Formal Charge:0
Complexity:398
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 Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:60

 

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