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Pyren-2-ylboronic acid

CAT: 0127-OR1040368-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1040368-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1195975-05-3
Purity
98%
Smiles
OB(C1=CC2=CC=C3C=CC=C4C=CC(C2=C34)=C1)O

Chemical Information

Pyren-2-ylboronic acid
CAS Number1195975-05-3
PubChem CID13008955
IUPAC Namepyren-2-ylboronic acid
Molecular FormulaC16H11BO2
Molecular Weight246.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity320
SMILES
B(C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2)(O)O
InChI
InChI=1S/C16H11BO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,18-19H
InChIKey
CUUUGHNUZXDVBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyren-2-ylboronic acid
CAS: 1195975-05-3
CID: 13008955
Formula: C16H11BO2
MW: 246.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass246.0852098
Monoisotopic Mass246.0852098
Topological Polar Surface Area40.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity320
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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