4-Hydroxy-3-methoxy-5-nitrobenzoic acid

CAT: 0127-OR89813-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR89813-01Size:5 g

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CAS Number

15785-54-3

MDL Number

MFCD06203146

Purity

98%

Smiles

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

Chemical Information

4-Hydroxy-3-methoxy-5-nitrobenzoic acid

CAS Number	15785-54-3
PubChem CID	15527939
IUPAC Name	4-hydroxy-3-methoxy-5-nitrobenzoic acid
Molecular Formula	C8H7NO6
Molecular Weight	213.14
XLogP	1.4
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	262

SMILES

COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)

InChIKey

AEDVAGWYAKIOIM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15785-54-3

CID: 15527939

Formula: C8H7NO6

MW: 213.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.14
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	213.02733694
Monoisotopic Mass	213.02733694
Topological Polar Surface Area	113 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	262
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
OR510185	4-Hydroxy-5-methoxy-2-nitrobenzoic acid
OR54342-01	5-Hydroxy-4-methoxy-2-nitrobenzoic acid
OR400486	2-Hydroxy-4-methoxy-5-nitrobenzoic acid
OR345602-01	5-Methoxy-3-nitrobenzoic acid
PC502390-01	3-Fluoro-4-methoxy-5-nitrobenzoic acid
OR18048	4- (Benzyloxy) -3-methoxy-5-nitrobenzoic acid
OR87248-01	3-Chloro-4-methoxy-5-nitrobenzoic acid
PC100831-01	3-Fluoro-5-methoxy-4-nitrobenzoic acid
OR5192-01	3-Methoxy-4-nitrobenzoic acid
OR74794-01	4-Methoxy-3-nitrobenzoic acid

Catalog	Name
432636-01	4-Hydroxy-3-methoxy-5-nitrobenzoic acid
GTR19268257-01	4-Hydroxy-5-methoxy-2-nitrobenzoic acid
GBA83920	5-hydroxy-4-methoxy-2-nitrobenzoic acid
AL BE 0234-01	2-hydroxy-3-methoxy-5-nitrobenzoic acid
LCA20350-01	2-Hydroxy-3-methoxy-4-nitrobenzoic acid
MCC60982-01	3-Hydroxy-2-methoxy-4-nitrobenzoic acid
sc-276294	3-methoxy-5-nitrobenzoic acid
FM37808-01	4-Methoxy-3-nitrobenzoic acid
426258-01	3-Methoxy-4-nitrobenzoic acid