Benzoic acid,3,5-di...

Benzoic acid,3,5-dibromo-4-hydroxy-, ethyl ester(CAS No. 55771-81-8)

Benzoic acid,3,5-dibromo-4-hydroxy-, ethyl ester(CAS No. 55771-81-8)

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Benzoic acid,3,5-dibromo-4-hydroxy-, ethyl ester 55771-81-8 98%

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  • Appearance:Solid
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Details:

【Name】
Benzoic acid,3,5-dibromo-4-hydroxy-, ethyl ester
【Iupac name】
ethyl 3,5-dibromo-4-hydroxybenzoate
【CAS Registry number】
55771-81-8
【Synonyms】
Ethyl3,5-dibromo-4-hydroxybenzoate
Ethyl 4-hydroxy-3,5-dibromobenzoate
NSC 87149
【EINECS(EC#)】
259-805-2
【Molecular Formula】
C9H8 Br2 O3 (Products with the same molecular formula)
【Molecular Weight】
323.96602
【Inchi】
InChI=1/C9H8Br2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3
【Canonical SMILES】
CCOC(=O)C1=CC(=C(C(=C1)Br)O)Br
【MOL File】
55771-81-8.mol
Chemical and Physical Properties
【Density】
1.855g/cm3
【Boiling Point】
312.4°Cat760mmHg
【Refractive Index】
1.602
【Flash Point】
142.7°C
【Computed Properties】
Molecular Weight:323.96602 [g/mol]
Molecular Formula:C9H8Br2O3
XLogP3:3.4
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:3
Tautomer Count:4
Exact Mass:323.881973
MonoIsotopic Mass:321.884019
Topological Polar Surface Area:46.5
Heavy Atom Count:14
Formal Charge:0
Complexity:198
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:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:10

 

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