2-Ethoxy-4-nitrobenzoic acid

CAT: 0127-OR5746-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR5746-01Size:5 g

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CAS Number

2486-66-0

Synonyms

2-Carboxy-5-nitrophenetole, 4-Carboxy-3-ethoxynitrobenzene

MDL Number

MFCD02683865

Purity

=95%

Smiles

CCOc1cc(ccc1C(=O)O)[N+](=O)[O-]

Chemical Information

2-Ethoxy-4-nitrobenzoic acid

CAS Number	2486-66-0
PubChem CID	2736347
IUPAC Name	2-ethoxy-4-nitrobenzoic acid
Molecular Formula	C9H9NO5
Molecular Weight	211.17
XLogP	1.5
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	249

SMILES

CCOC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C9H9NO5/c1-2-15-8-5-6(10(13)14)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)

InChIKey

BSIOETYGDXDWBR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2486-66-0

CID: 2736347

Formula: C9H9NO5

MW: 211.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	211.17
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	211.04807239
Monoisotopic Mass	211.04807239
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	249
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
OR84091-01	3-Ethoxy-4-nitrobenzoic acid
OR85573-01	4-Ethoxy-5-methoxy-2-nitrobenzoic acid
OR81409-01	4-Amino-2-ethoxy-5-nitrobenzoic acid
OR1094851	3-Ethoxy-2-nitrobenzoic acid
OR1060394-01	4- ((2-Ethoxy-2-oxoethyl) thio) -3-nitrobenzoic acid
BUP15790-01	4-Nitrobenzoic acid
OR48269-01	4-Nitrobenzoic acid
OR1073091-01	4-Cyano-2-nitrobenzoic acid
OR1038097-01	4- (Methoxycarbonyl) -2-nitrobenzoic acid
OR1009810-01	2- (Carboxymethyl) -4-nitrobenzoic Acid

Catalog	Name
275793-01	2-Ethoxy-4-nitrobenzoic acid
sc-277358	4-ethoxy-3-nitrobenzoic acid
LCA94883-01	5-Ethoxy-4-methoxy-2-nitrobenzoic acid
230294-01	2-Ethoxy-4-nitrobenzoic acid 99+% (GC)
161184	4-Amino-2-ethoxy-5-nitrobenzoic Acid
sc-277360	4-ethoxy-5-methoxy-2-nitrobenzoic acid
417504-01	2-Ethoxy-5-nitrobenzoic acid
DDA36106-01	5-Ethoxy-2-nitrobenzoic acid
VEA27789-01	2-Ethoxy-6-nitrobenzoic acid
TRC-A608985-1G	4-Amino-2-ethoxy-5-nitrobenzoic Acid Methyl Ester