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(2-Ethynylphenyl)boronic acid

CAT: 0572-TRC-E932328-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E932328-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
905926-85-4
Hazard Statement
No Data Available
Smiles
OB(O)c1ccccc1C#C
Molecular Formula
C8H7BO2
Molecular Weight
145.95
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(2-Ethynylphenyl)boronic acid
CAS Number905926-85-4
PubChem CID55262501
IUPAC Name(2-ethynylphenyl)boronic acid
Molecular FormulaC8H7BO2
Molecular Weight145.95
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity170
SMILES
B(C1=CC=CC=C1C#C)(O)O
InChI
InChI=1S/C8H7BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6,10-11H
InChIKey
SRDKWIRBSWWARM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2-Ethynylphenyl)boronic acid
CAS: 905926-85-4
CID: 55262501
Formula: C8H7BO2
MW: 145.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.95
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass146.0539096
Monoisotopic Mass146.0539096
Topological Polar Surface Area40.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity170
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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