3,5-Dihydroxy-4-nitrobenzoic acid

CAT: 0127-OR1032325-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1032325-01Size:100 mg

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CAS Number

1081544-32-2

Purity

98%

Smiles

C1=C(C=C(C(=C1O)[N+](=O)[O-])O)C(=O)O

Chemical Information

3,5-Dihydroxy-4-nitrobenzoic acid

CAS Number	1081544-32-2
PubChem CID	45789663
IUPAC Name	3,5-dihydroxy-4-nitrobenzoic acid
Molecular Formula	C7H5NO6
Molecular Weight	199.12
XLogP	2
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	237

SMILES

C1=C(C=C(C(=C1O)[N+](=O)[O-])O)C(=O)O

InChI

InChI=1S/C7H5NO6/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,9-10H,(H,11,12)

InChIKey

XOZMTLQVNJQYLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1081544-32-2

CID: 45789663

Formula: C7H5NO6

MW: 199.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	199.12
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	199.01168688
Monoisotopic Mass	199.01168688
Topological Polar Surface Area	124 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	237
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
OR91140-01	3,4-Dihydroxy-5-nitrobenzoic acid
OR1027187-01	2,4-Dihydroxy-5-nitrobenzoic Acid
OR1065695-01	3,4-Dichloro-5-nitrobenzoic acid
PC100227-01	3,5-Difluoro-4-nitrobenzoic acid
PC56907	3,4-Difluoro-5-nitrobenzoic acid
OR92894-01	3,4-Dimethoxy-5-nitrobenzoic acid
OR1034938-01	4-Chloro-3-hydroxy-5-nitrobenzoic acid
PC100256-01	3-Chloro-4-fluoro-5-nitrobenzoic acid
PC1334	2,4,5-Trifluoro-3-nitrobenzoic acid
OR18048	4- (Benzyloxy) -3-methoxy-5-nitrobenzoic acid

Catalog	Name
427099-01	3,4-Dihydroxy-5-nitrobenzoic Acid
abx180244-01	2,4-dihydroxy-5-nitrobenzoic acid
AL BE 0935-01	4,5-dihydroxy-2-nitrobenzoic acid
FD71039-01	3,5-Dimethyl-4-nitrobenzoic acid
426999-01	3,4-Difluoro-5-nitrobenzoic acid
422810-01	3- (4-Carboxyphenyl) -5-nitrobenzoic acid
NAA30063-01	3,4-dichloro-5-nitrobenzoic acid
RDA00448	3,4-dimethoxy-5-nitrobenzoic acid
422699-01	3- (3,4-Methylenedioxyphenyl) -5-nitrobenzoic acid
233437-01	4-Nitrobenzoic acid ≥98.5%