Monoethyl 5-Nitroisophthalate

CAT: 0127-OR1078782-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1078782-01Size:25 g

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CAS Number

22871-55-2

Synonyms

5-Nitroisophthalic Acid Monoethyl Ester

MDL Number

MFCD00130051

Purity

>98.0%

Smiles

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

Chemical Information

1,3-Benzenedicarboxylic acid, 5-nitro-, 1-ethyl ester

CAS Number	22871-55-2
PubChem CID	89872
IUPAC Name	3-ethoxycarbonyl-5-nitrobenzoic acid
Molecular Formula	C10H9NO6
Molecular Weight	239.18
XLogP	1.9
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	323

SMILES

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

InChI

InChI=1S/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)

InChIKey

HOYHBDFTELAGGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22871-55-2

CID: 89872

Formula: C10H9NO6

MW: 239.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.18
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	239.04298701
Monoisotopic Mass	239.04298701
Topological Polar Surface Area	109 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	323
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
OR18375-01	Dimethyl 5-nitroisophthalate
OR1013846	Methyl 5-Nitroisophthalate
OR94754-01	Dimethyl 4-nitroisophthalate
OR1037774-01	Dimethyl 2-nitroisophthalate
BUP10088-01	Monoethyl phthalate
BUP18846	Monoethyl pimelate
BUP11933-01	Monoethyl itaconate
DE2073	Monoethyl phthalate-D4
OR1079346	Monoethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate
OR1027972-01	Triethylene Glycol Monoethyl Ether

Catalog	Name
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FC150093-01	Calcium bis[monoethyl (3,5-di-tert-butyl-4-hydroxylbenzyl) phosphonate]
TRC-D480553-10G	Dimethyl 5-Nitroisophthalate
TRC-M323770-5G	Methyl 5-Nitroisophthalate
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35047-01	Dimethyl 5-Nitroisophthalate pure, 99%
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