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3-Nitrophenylboronic Acid

CAT: 0572-TRC-N503105-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N503105-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13331-27-6
Synonyms
(3-Nitrophenyl)boronic Acid; B-(3-Nitrophenyl)boronic Acid; 3-Nitrobenzeneboronic Acid; 3-Nitrophenylboronic Acid; NSC 401539; NSC 59739; m-Nitrobenzeneboronic Acid; m-Nitrophenylboronic Acid;
Hazard Statement
No Data Available
Smiles
OB(O)c1cccc(c1)[N+](=O)[O-]
Molecular Formula
C6H6BNO4
Molecular Weight
166.93
Shipping Conditions
Room Temperature

Chemical Information

3-Nitrophenylboronic Acid
CAS Number13331-27-6
PubChem CID1677
IUPAC Name(3-nitrophenyl)boronic acid
Molecular FormulaC6H6BNO4
Molecular Weight166.93
Topological Polar Surface Area86.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity169
SMILES
B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Nitrophenylboronic Acid
CAS: 13331-27-6
CID: 1677
Formula: C6H6BNO4
MW: 166.93
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.93
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass167.0389878
Monoisotopic Mass167.0389878
Topological Polar Surface Area86.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity169
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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