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2,5-Dimethylphenylboronic acid

CAT: 0013-GTR19245734-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19245734-01Size:25 g
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Description
2,5-Dimethylphenylboronic 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
85199-06-0
Smiles
CC1=CC=C (C) C (B (O) O) =C1
Molecular Formula
C8H11BO2
Molecular Weight
149.983
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2,5-Dimethylphenyl)boronic acid
CAS Number85199-06-0
PubChem CID2734347
IUPAC Name(2,5-dimethylphenyl)boronic acid
Molecular FormulaC8H11BO2
Molecular Weight149.98
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity127
SMILES
B(C1=C(C=CC(=C1)C)C)(O)O
InChI
InChI=1S/C8H11BO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey
OOMZKLJLVGQZGV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2,5-Dimethylphenyl)boronic acid
CAS: 85199-06-0
CID: 2734347
Formula: C8H11BO2
MW: 149.98
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass150.0852098
Monoisotopic Mass150.0852098
Topological Polar Surface Area40.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity127
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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