5-Nitro-1,2,3-benzenetricarboxylic Acid - CAS 3807-81-6

Catalog:	BB023530
Product Name:	5-Nitro-1,2,3-benzenetricarboxylic Acid
CAS:	3807-81-6
Synonyms:	5-nitrobenzene-1,2,3-tricarboxylic acid; 5-nitrobenzene-1,2,3-tricarboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-nitrobenzene-1,2,3-tricarboxylic acid
Description:	5-Nitro-1,2,3-benzenetricarboxylic Acid (CAS# 3807-81-6) is a useful research chemical.
Molecular Weight:	255.14
Molecular Formula:	C9H5NO8
Canonical SMILES:	C1=C(C=C(C(=C1C(=O)O)C(=O)O)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C9H5NO8/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChI Key:	KIRNHRJGEAFKPM-UHFFFAOYSA-N
Boiling Point:	546.4 °C at 760 mmHg
Density:	1.837 g/cm³
Appearance:	White to beige powder
MDL:	MFCD03839939
LogP:	1.21260

Publication Number	Title	Priority Date
CN-113372231-A	Preparation method of 5-amino-1, 2, 3-benzenetricarboxylic acid	20210601
CN-112851964-A	Nano metal-organic framework material for reducing nicotine content and preparation method and application thereof	20210207
CN-112979976-A	Green preparation method and application of zinc-based metal-organic framework material with small molecule recognition performance	20210204
CN-112349916-A	Iron-doped ZIF8 and Ce-based metal organic framework composite electrocatalyst and preparation method and application thereof	20201116
CN-112349916-B	Iron-doped ZIF8 and Ce-based metal organic framework composite electrocatalyst and preparation method and application thereof	20201116

PMID	Publication Date	Title	Journal
21467608	20110401	catena-Poly[hexaaquamagnesium(II) [bis(μ3-5-nitro-2-oxidoisophthalato)dicopper(II)] dihydrate]	Acta crystallographica. Section C, Crystal structure communications
20689863	20100921	Multi-dimensional transition-metal coordination polymers with 5-nitro-1,2,3-benzenetricarboxylic acid exhibiting ferro-/antiferromagnetic interactions	Dalton transactions (Cambridge, England : 2003)
21580274	20100227	catena-Poly[[[aqua-(5-nitro-benzene-1,2,3-tricarboxyl-ato-κO)nickel(II)]-di-μ-aqua-[diaqua-sodium]-di-μ-aqua] tetra-hydrate]	Acta crystallographica. Section E, Structure reports online
21579616	20100109	catena-Poly[[[aqua-(5-nitro-benzene-1,2,3-tricarboxyl-ato-κO)copper(II)]-di-μ-aqua-[diaqua-sodium]-di-μ-aqua] tetra-hydrate]	Acta crystallographica. Section E, Structure reports online

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Complexity:	376
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	255.00151612
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	255.00151612
Rotatable Bond Count:	3
Topological Polar Surface Area:	158
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3