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4-Boronophthalic acid

CAT: 0127-OR360765Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1072946-35-0
MDL Number
MFCD11053803
Purity
=95%
Smiles
OB(O)c1ccc(C(=O)O)c(c1)C(=O)O

Chemical Information

4-Boronophthalic acid
CAS Number1072946-35-0
PubChem CID46738896
IUPAC Name4-boronophthalic acid
Molecular FormulaC8H7BO6
Molecular Weight209.95
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity266
SMILES
B(C1=CC(=C(C=C1)C(=O)O)C(=O)O)(O)O
InChI
InChI=1S/C8H7BO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3,14-15H,(H,10,11)(H,12,13)
InChIKey
WBFFWDAYSKENSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Boronophthalic acid
CAS: 1072946-35-0
CID: 46738896
Formula: C8H7BO6
MW: 209.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.95
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass210.0335681
Monoisotopic Mass210.0335681
Topological Polar Surface Area115 Ų
Heavy Atom Count15
Formal Charge0
Complexity266
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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