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

CAT: 0572-TRC-H972698-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H972698-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15785-54-3
Synonyms
Vanillic acid, 5-nitro- (6CI,8CI); 3-Nitro-4-hydroxy-5-methoxybenzoic acid; 5-Nitrovanillic acid
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O=C(O)C1=CC([N+]([O-])=O)=C(O)C(OC)=C1
Molecular Formula
C8H7NO6
Molecular Weight
213.14
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)
Additionnal Information
IUPAC name: 4-hydroxy-3-methoxy-5-nitrobenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Hydroxy-3-methoxy-5-nitrobenzoic acid
CAS Number15785-54-3
PubChem CID15527939
IUPAC Name4-hydroxy-3-methoxy-5-nitrobenzoic acid
Molecular FormulaC8H7NO6
Molecular Weight213.14
XLogP1.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity262
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
2D structure of 4-Hydroxy-3-methoxy-5-nitrobenzoic acid
CAS: 15785-54-3
CID: 15527939
Formula: C8H7NO6
MW: 213.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight213.14
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass213.02733694
Monoisotopic Mass213.02733694
Topological Polar Surface Area113 Ų
Heavy Atom Count15
Formal Charge0
Complexity262
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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