Ethanone,1-(6-bromo...

Ethanone,1-(6-bromo-1,3-benzodioxol-5-yl)-(CAS No. 71095-26-6)

Ethanone,1-(6-bromo-1,3-benzodioxol-5-yl)-(CAS No. 71095-26-6)

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Ethanone,1-(6-bromo-1,3-benzodioxol-5-yl)- 71095-26-6 98%

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  • Appearance:Solid
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Details:

【Name】
Ethanone,1-(6-bromo-1,3-benzodioxol-5-yl)-
【Iupac name】
1-(6-bromo-1,3-benzodioxol-5-yl)ethanone
【CAS Registry number】
71095-26-6
【Synonyms】
Ethanone,1-[6-bromo-1,3-benzodioxol-5-yl]- (9CI)
NSC 283807
【Molecular Formula】
C9H7 Br O3 (Products with the same molecular formula)
【Molecular Weight】
243.0541
【Inchi】
InChI=1/C9H7BrO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4H2,1H3
【Canonical SMILES】
CC(=O)C1=CC2=C(C=C1Br)OCO2
Chemical and Physical Properties
【Density】
1.638g/cm3
【Boiling Point】
350.3°Cat760mmHg
【Refractive Index】
1.591
【Flash Point】
165.6°C
【Computed Properties】
Molecular Weight:243.05408 [g/mol]
Molecular Formula:C9H7BrO3
XLogP3-AA:2.1
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:241.957857
MonoIsotopic Mass:241.957857
Topological Polar Surface Area:35.5
Heavy Atom Count:13
Formal Charge:0
Complexity:219
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:1
Feature 3D Ring Count:2
Effective Rotor Count:1.6
Conformer Sampling RMSD:0.6
CID Conformer Count:2

 

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