Cyclohexaneacetic a...

Cyclohexaneacetic acid,a-bromo- 5428-00-2

Cyclohexaneacetic acid,a-bromo- 5428-00-2

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1 Gram

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  • Min.Order :1 Gram
  • Purity: 99%
  • Payment Terms : L/C,T/T,

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Cyclohexaneacetic acid,a-bromo- 5428-00-2 98%

Quick Details

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

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Details:

【Name】
Cyclohexaneacetic acid,a-bromo-
【Iupac name】
[1-(5-acetyloxy-3,5-dimethyl-2-oxocyclohexyl)-2-(2,
6-dioxopiperidin-4-yl)ethyl] acetate
【CAS Registry number】
5428-00-2
【Synonyms】
NSC12788
a-Bromocyclohexaneacetic acid
a-Bromocyclohexylacetic acid
【Molecular Formula】
C8H13 Br O2 (Products with the same molecular formula)
【Molecular Weight】
221.0916
【Inchi】
InChI=1/C8H13BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,10,11)
【Canonical SMILES】
C1CCC(CC1)C(C(=O)O)Br
Chemical and Physical Properties
【Density】
1.475g/cm3
【Boiling Point】
305.5°C at 760 mmHg
【Refractive Index】
1.528
【Flash Point】
138.6°C
【Computed Properties】
Molecular Weight:221.09162 [g/mol]
Molecular Formula:C8H13BrO2
XLogP3-AA:3
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:220.009892
MonoIsotopic Mass:220.009892
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Formal Charge:0
Complexity:141
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:11

 

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