Solvent Orange 45

CAS: 13011-62-6 · C32H25CoN8O10

2D Structure

Loading 3D structure...

CAS Registry Number

13011-62-6

SMILES

CC(=O)[C-](N=Nc1cc([N+](=O)[O-])ccc1O)C(O)=Nc1ccccc1.CC(=O)[C-](N=Nc1cc([N+](=O)[O-])ccc1[O-])C(O)=Nc1ccccc1.[Co+3]

InChI Key

FVDPGCFADSERGR-UHFFFAOYSA-M

InChI

InChI=1S/2C16H13N4O5.Co/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;/h2*2-9,22H,1H3,(H,17,23);/q2*-1;+3/p-1

Solvent Orange 45 Synonym
Cobaltate(1-), bis[2-[2-[2-(hydroxy-κO)-5-nitrophenyl]diazenyl-κN1]-3-(oxo-κO)-N-phenylbutanamidato(2-)]-, hydrogen (1:1) Synonym
Cobaltate(1-), bis[2-[(2-hydroxy-5-nitrophenyl)azo]-3-oxo-N-phenylbutanamidato(2-)]-, hydrogen Synonym
Hydrogen bis[2,3-dioxobutyranilide 2-[(2-hydroxy-5-nitrophenyl)hydrazonato(2-)]]cobaltate(III) Synonym
Cobaltate(1-), bis[2-[[2-(hydroxy-κO)-5-nitrophenyl]azo-κN1]-3-(oxo-κO)-N-phenylbutanamidato(2-)]-, hydrogen Synonym
Butanamide, 2-[(2-hydroxy-5-nitrophenyl)azo]-3-oxo-N-phenyl-, cobalt complex Synonym
2-[(2-Hydroxy-5-nitrophenyl)azo]-3-oxo-N-phenylbutanamide cobalt complex (2:1) Synonym
Zapon Fast Yellow 3RE Synonym
C.I. Solvent Orange 45 Synonym
Hydrogen bis[2-[(2-hydroxy-5-nitrophenyl)azo]acetoacetanilidato(2-)]cobaltate(III) Synonym
Vali Fast Yellow 3108 Synonym
Solvent Orange 45 Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	740.53 g/mol	CAS Common Chemistry
	740.5310000000003 g/mol	RDKit
	740.531 g/mol	RDKit
	745.571 g/mol	chempirical lib
Canonical SMILES	[H+].O=C(NC=1C=CC=CC1)[C-]2C(=O[Co+3]345(O=C([C-](C(=O)NC=6C=CC=CC6)[N]4=NC=7C=C(C=CC7[O-]3)N(=O)=O)C)[O-]C=8C=CC(=CC8N=[N]25)N(=O)=O)C	CAS Common Chemistry
InChI	InChI=1S/2C16H13N4O5.Co/c21-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;/h22-9,22H,1H3,(H,17,23);/q2*-1;+3/p-1	CAS Common Chemistry
InChI Key	InChIKey=FVDPGCFADSERGR-UHFFFAOYSA-M	CAS Common Chemistry
Name	Solvent Orange 45	CAS Common Chemistry
Heavy Atom Count	51	RDKit
Hydrogen Bond Acceptors	14	RDKit
Hydrogen Bond Donors	3	RDKit
Rotatable Bonds	12	RDKit
Aromatic Ring Count	4	RDKit
Topological Polar Surface Area	278.33000000000004 Å²	RDKit
	278.33 Å²	RDKit
	254.82 Å²	chempirical lib
LogP	6.952080000000007	RDKit
	6.9521	RDKit
Molar Refractivity	176.5151999999997 cm³/mol	RDKit
Ring Count	4	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0625	RDKit
Exact Mass	740.1025589999999 g/mol	RDKit

NMR, IR, and Mass spectral data

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.

Convert

MW = 740.53 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)