2-Methoxy-4-nitrobenzoic acid

CAT: 0127-OR42183-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR42183-01Size:1 g

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CAS Number

2597-56-0

Synonyms

2-Carboxy-5-nitroanisole

MDL Number

MFCD00216573

Purity

98%

Smiles

COc1cc(ccc1C(=O)O)[N+](=O)[O-]

Chemical Information

4-Nitro-o-anisic acid

CAS Number	2597-56-0
PubChem CID	75776
IUPAC Name	2-methoxy-4-nitrobenzoic acid
Molecular Formula	C8H7NO5
Molecular Weight	197.14
XLogP	1.4
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	236

SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey

KPJXEWJRJKEOCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2597-56-0

CID: 75776

Formula: C8H7NO5

MW: 197.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.14
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	197.03242232
Monoisotopic Mass	197.03242232
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236
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
OR11932-01	4-Methoxy-2-nitrobenzoic acid
OR5192-01	3-Methoxy-4-nitrobenzoic acid
OR74794-01	4-Methoxy-3-nitrobenzoic acid
OR1060723-01	4-Methoxy-2-methyl-5-nitrobenzoic acid
PC103554-01	4-Fluoro-5-methoxy-2-nitrobenzoic acid
OR84454-01	5-Methoxy-2-methyl-4-nitrobenzoic acid
OR400486	2-Hydroxy-4-methoxy-5-nitrobenzoic acid
OR510185	4-Hydroxy-5-methoxy-2-nitrobenzoic acid
OR54342-01	5-Hydroxy-4-methoxy-2-nitrobenzoic acid
OR1054541-01	4-Bromo-5-methoxy-2-nitrobenzoic acid

Catalog	Name
TRC-M264830-5G	2-Methoxy-4-nitrobenzoic Acid
sc-262042	4-Methoxy-2-nitrobenzoic acid
FM37808-01	4-Methoxy-3-nitrobenzoic acid
426258-01	3-Methoxy-4-nitrobenzoic acid
ZNA53624	5-Methoxy-4- (4-methoxy-4-oxobutoxy) -2-nitrobenzoic acid
LCA20350-01	2-Hydroxy-3-methoxy-4-nitrobenzoic acid
LCA94883-01	5-Ethoxy-4-methoxy-2-nitrobenzoic acid
BEA58113-01	2-Chloro-5-methoxy-4-nitrobenzoic acid
432418-01	4-Fluoro-5-methoxy-2-nitrobenzoic acid
414816-01	2-Acetamido-5-methoxy-4-nitrobenzoic acid