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3,4-Dihydroxy-2-nitrobenzaldehyde

CAT: 0572-TRC-D454173-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D454173-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50545-37-4
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Oc1ccc(C=O)c(c1O)[N+](=O)[O-]
Molecular Formula
C7H5NO5
Molecular Weight
183.12
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4-Dihydroxy-2-nitrobenzaldehyde
CAS Number50545-37-4
PubChem CID14845047
IUPAC Name3,4-dihydroxy-2-nitrobenzaldehyde
Molecular FormulaC7H5NO5
Molecular Weight183.12
XLogP1.2
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity213
SMILES
C1=CC(=C(C(=C1C=O)[N+](=O)[O-])O)O
InChI
InChI=1S/C7H5NO5/c9-3-4-1-2-5(10)7(11)6(4)8(12)13/h1-3,10-11H
InChIKey
UICJHWULOYPREF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dihydroxy-2-nitrobenzaldehyde
CAS: 50545-37-4
CID: 14845047
Formula: C7H5NO5
MW: 183.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.12
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass183.01677226
Monoisotopic Mass183.01677226
Topological Polar Surface Area103 Ų
Heavy Atom Count13
Formal Charge0
Complexity213
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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