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(2-Acetoxyethyl) boronic acid

CAT: 0127-OR1048827-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1048827-01Size:100 mg
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CAS Number
878384-72-6
Purity
95%
Smiles
O=C(OCCB(O)O)C

Chemical Information

(2-Acetoxyethyl)boronic acid
CAS Number878384-72-6
PubChem CID86226876
IUPAC Name2-acetyloxyethylboronic acid
Molecular FormulaC4H9BO4
Molecular Weight131.93
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity92
SMILES
B(CCOC(=O)C)(O)O
InChI
InChI=1S/C4H9BO4/c1-4(6)9-3-2-5(7)8/h7-8H,2-3H2,1H3
InChIKey
LMHBCDBVUSJLPF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2-Acetoxyethyl)boronic acid
CAS: 878384-72-6
CID: 86226876
Formula: C4H9BO4
MW: 131.93
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight131.93
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass132.0593889
Monoisotopic Mass132.0593889
Topological Polar Surface Area66.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity92.6
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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