2-Nitroisophthalic acid

CAT: 0024-sc-482240Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-482240Size:1 g

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CAS Number

21161-11-5

Chemical Information

2-Nitroisophthalic acid

CAS Number	21161-11-5
PubChem CID	88806
IUPAC Name	2-nitrobenzene-1,3-dicarboxylic acid
Molecular Formula	C8H5NO6
Molecular Weight	211.13
XLogP	0.8
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	274

SMILES

C1=CC(=C(C(=C1)C(=O)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)

InChIKey

CAHWDGJDQYAFHM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21161-11-5

CID: 88806

Formula: C8H5NO6

MW: 211.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	211.13
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	211.01168688
Monoisotopic Mass	211.01168688
Topological Polar Surface Area	120 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-239070	5-Nitroisophthalic acid
sc-283301	2,2-Dimethylnonanoic Acid
sc-230702	2,2-Difluorobutyric acid
sc-275212	2,2-Dimethylhexanoic acid
sc-283301A	2,2-Dimethylnonanoic Acid
sc-230711	2,2-Dimethylbutyric acid
sc-265935	2,2-Difluorosuccinic acid
sc-225563	2,2-Dimethylvaleric acid
sc-497119	2,2-Diphenylhydantoic Acid
sc-288344	2,2-Dimethylethenylboronic acid

Catalog	Name
418953-01	2-Nitroisophthalic Acid
OR1028764-01	4-Nitroisophthalic Acid
OR315733-01	5-Nitroisophthalic acid
HY-21324R	5-Nitroisophthalic acid (Standard)
N09460	5-Nitroisophthalic acid 99%
FN137812-01	5-Nitroisophthalic acid monomethyl ester
XAA87155	5-Nitroisophthalic acid monoethyl ester
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
MBS6054549-01	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)