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3-Tolylboronic acid

CAT: 0013-GTR19246011-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19246011-01Size:25 g
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Description
3-Tolylboronic acid is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
17933-03-8
Smiles
C1=C (C=CC=C1C) B (O) O
Molecular Formula
C7H9BO2
Molecular Weight
135.956
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Tolylboronic acid
CAS Number17933-03-8
PubChem CID2733950
IUPAC Name(3-methylphenyl)boronic acid
Molecular FormulaC7H9BO2
Molecular Weight135.96
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity106
SMILES
B(C1=CC(=CC=C1)C)(O)O
InChI
InChI=1S/C7H9BO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5,9-10H,1H3
InChIKey
BJQCPCFFYBKRLM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Tolylboronic acid
CAS: 17933-03-8
CID: 2733950
Formula: C7H9BO2
MW: 135.96
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight135.96
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass136.0695597
Monoisotopic Mass136.0695597
Topological Polar Surface Area40.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity106
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