diethyl [(4-bromoph...

diethyl [(4-bromophenyl)amino]propanedioate(CAS No. 5500-48-1)

diethyl [(4-bromophenyl)amino]propanedioate(CAS No. 5500-48-1)

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diethyl 2-[(4-bromophenyl)amino]propanedioate 5500-48-1 98%

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  • Appearance:Solid
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Details:

【Name】
diethyl [(4-bromophenyl)amino]propanedioate
【CAS Registry number】
5500-48-1
【Synonyms】
diethyl[(4-bromophenyl)amino]propanedioate
NSC59982
AC1L6IJN
NCIOpen2_007740
AC1Q268L
AR-1I5059
NSC-59982
diethyl 2-(4-bromoanilino)propanedioate
【Molecular Formula】
C13H16BrNO4 (Products with the same molecular formula)
【Molecular Weight】
330.1744
【Inchi】
InChI=1/C13H16BrNO4/c1-3-18-12(16)11(13(17)19-4-2)15-10-7-5-9(14)6-8-10/h5-8,11,15H,3-4H2,1-2H3
【Canonical SMILES】
CCOC(=O)C(C(=O)OCC)NC1=CC=C(C=C1)Br
【MOL File】
5500-48-1.mol
Chemical and Physical Properties
【Density】
1.426g/cm3
【Boiling Point】
382.4°C at 760 mmHg
【Refractive Index】
1.56
【Flash Point】
185.1°C
【Computed Properties】
Molecular Weight:330.17444 [g/mol]
Molecular Formula:C13H16BrNO4
XLogP3-AA:3.4
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:8
Exact Mass:329.026271
MonoIsotopic Mass:329.026271
Topological Polar Surface Area:64.6
Heavy Atom Count:19
Formal Charge:0
Complexity:285
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:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:44

 

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