Butanoic acid,3-oxo-2-(2-phenyldiazenyl)-, ethyl ester(CAS No. 5462-33-9)

Details:

【Name】
Butanoic acid,3-oxo-2-(2-phenyldiazenyl)-, ethyl ester
【Iupac name】
ethyl 3-oxo-2-phenyldiazenylbutanoate
【CAS Registry number】
5462-33-9
【Synonyms】
Acetoaceticacid, 2-(phenylazo)-, ethyl ester (7CI,8CI)
Butanoic acid,3-oxo-2-(phenylazo)-, ethyl ester (9CI)
Ethyl 2-phenylazo-3-oxobutyrate
Ethyl2-phenylazoacetoacetate
NSC 17512
【EINECS(EC#)】
226-751-6
【Molecular Formula】
C12H14 N2 O3 (Products with the same molecular formula)
【Molecular Weight】
234.25
【Inchi】
InChI=1/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/b14-13+
【Canonical SMILES】
CCOC(=O)C(C(=O)C)N=NC1=CC=CC=C1
【MOL File】
5462-33-9.mol
Chemical and Physical Properties
【Density】
1.13g/cm3
【Boiling Point】
297.1°Cat760mmHg
【Refractive Index】
1.534
【Flash Point】
115.5°C
【Computed Properties】
Molecular Weight:234.25116 [g/mol]
Molecular Formula:C12H14N2O3
XLogP3-AA:2.4
H-Bond Donor:0
H-Bond Acceptor:5
Rotatable Bond Count:6
Tautomer Count:7
Exact Mass:234.100442
MonoIsotopic Mass:234.100442
Topological Polar Surface Area:68.1
Heavy Atom Count:17
Formal Charge:0
Complexity:296
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 Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:91