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(4-Hydroxy-2-nitrophenyl) boronic acid

CAT: 0127-OR1062282Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1062282Size:100 mg
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CAS Number
1800228-66-3
MDL Number
MFCD28799804
Purity
98%
Smiles
O=[N+](C1=CC(O)=CC=C1B(O)O)[O-]

Chemical Information

(4-Hydroxy-2-nitrophenyl)boronic acid
CAS Number1800228-66-3
PubChem CID131011937
IUPAC Name(4-hydroxy-2-nitrophenyl)boronic acid
Molecular FormulaC6H6BNO5
Molecular Weight182.93
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity194
SMILES
B(C1=C(C=C(C=C1)O)[N+](=O)[O-])(O)O
InChI
InChI=1S/C6H6BNO5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9-11H
InChIKey
VRJJCKZGOOHMTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Hydroxy-2-nitrophenyl)boronic acid
CAS: 1800228-66-3
CID: 131011937
Formula: C6H6BNO5
MW: 182.93
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.93
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass183.0339025
Monoisotopic Mass183.0339025
Topological Polar Surface Area107 Ų
Heavy Atom Count13
Formal Charge0
Complexity194
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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