3,5-二乙酰氨基-2,4,6-三碘苯甲酸

Description

3,5-diacetamido-2,4,6-triiodobenzoic acid · CAS 117-96-4 · C11H9I3N2O4. UNII 5UVC90J1LK. Melting Point: >250; Melting Point: > 300 °C; Solubility: In water, 5.0X10+5 mg/L at 25 °C.

Identification

CAS Registry Number	117-96-4
PubChem CID	2140
Molecular formula	C11H9I3N2O4
IUPAC name	3,5-diacetamido-2,4,6-triiodobenzoic acid
UNII (FDA)	5UVC90J1LK

Computed Descriptors

Molecular Weight	613.91
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	613.7696
Monoisotopic Mass	613.7696
Topological Polar Surface Area	95.5
Heavy Atom Count	20
Formal Charge	0

Physical & Chemical Properties

Melting Point	>250
Melting Point	> 300 °C
Solubility	In water, 5.0X10+5 mg/L at 25 °C
Solubility	1.07e-01 g/L
LogP	3.3
LogP	-1.05
Collision Cross Section	175.26 Ų [M+H]+

Physical description & handling notes

• Solid
• WHITE POWDER
• Crystals from dilute dimethylformide
• Crystals from ethanol (aqueous)
• VERY SLIGHTLY SOL IN WATER, ALCOHOL; SOL IN DIMETHYLFORMAMIDE, ALKALI HYDROXIDE SOLUTIONS
• Preparations containing diatrizoate sodium should be protected from strong light.

Regulatory Status

GHS notification summary	10% (1 / 10)

GHS Hazard Classification

GHS notification summary	10% (1 / 10)
Reported hazard statements	H317 (90%), H334 (90%)

Documented Uses

• Density gradient reagent for blood cell separation. /Sodium diatrizoate/
• Use (kg) in Switzerland (2009): >25
• Use (kg; approx.) in Germany (2009): >50000
• Use (kg; exact) in Germany (2009): 63988
• Consumption (g per capita) in Switzerland (2009): 0.0032
• Consumption (g per capita; approx.) in Germany (2009): 0.61

Synonyms

Diatrizoic acid; 117-96-4; amidotrizoic acid; DIATRIZOATE; Urogranoic acid; Amidotrizoate; Urografin acid; Urotrast; Diat; Diatriazoate; Diatrizoesaure; Acidum amidotrizoicum; 3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid; Acide amidotrizoique; Urothrast; 2,4,6-Triiodo-3,5-diacetamidobenzoic acid

Frequently Asked Questions

What are the CAS number and molecular formula of 3,5-diacetamido-2,4,6-triiodobenzoic acid?

CAS 117-96-4; molecular formula C11H9I3N2O4; molecular weight — g/mol.

What other names is 3,5-diacetamido-2,4,6-triiodobenzoic acid known by?

Diatrizoic acid, 117-96-4, amidotrizoic acid, DIATRIZOATE, Urogranoic acid, Amidotrizoate.

Is 3,5-diacetamido-2,4,6-triiodobenzoic acid classified as hazardous?

10% of GHS notifications report no hazard classification (1 of 10).

What are the key physical properties of 3,5-diacetamido-2,4,6-triiodobenzoic acid?

Melting Point: >250; Melting Point: > 300 °C; Solubility: In water, 5.0X10+5 mg/L at 25 °C; Solubility: 1.07e-01 g/L.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.