Ethyl Bis(2,4-Dinitrophenyl)Acetate

CAS: 5833-18-1 | C16H12N4O10

Loading 3D structure...

CAS Registry Number: 5833-18-1

Molecular Formula: C16H12N4O10

Molecular Mass: 420.29 g/mol

Ethyl Bis(2,4-Dinitrophenyl)Acetate

Benzeneacetic acid, α-(2,4-dinitrophenyl)-2,4-dinitro-, ethyl ester

Acetic acid, bis(2,4-dinitrophenyl)-, ethyl ester

Ethyl bis(2,4-dinitrophenyl)acetate

NSC 8659

CCOC(=O)C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	420.29 g/mol	CAS Common Chemistry
	420.29000000000013 g/mol	RDKit
	420.05534258399996 g/mol	RDKit
Canonical SMILES	O=C(OCC)C(C1=CC=C(C=C1N(=O)=O)N(=O)=O)C2=CC=C(C=C2N(=O)=O)N(=O)=O	CAS Common Chemistry
InChI	InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=CMVIALRRHVVWIW-UHFFFAOYSA-N	CAS Common Chemistry
Name	Ethyl bis(2,4-dinitrophenyl)acetate	CAS Common Chemistry
Heavy Atom Count	30	RDKit
Hydrogen Bond Acceptors	10	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	8	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	198.86 Å²	RDKit
LogP	3.014400000000001	RDKit
Molar Refractivity	97.97760000000005	RDKit