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(E) - (4-Bromostyryl) Boronic acid

CAT: 0127-OR1035007-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1035007-01Size:100 mg
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CAS Number
1795770-81-8
Purity
95%
Smiles
OB(O)C=CC1=CC=C(Br)C=C1

Chemical Information

(E)-(4-Bromostyryl)boronic acid
CAS Number1795770-81-8
PubChem CID59243976
IUPAC Name[(E)-2-(4-bromophenyl)ethenyl]boronic acid
Molecular FormulaC8H8BBrO2
Molecular Weight226.86
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity153
SMILES
B(/C=C/C1=CC=C(C=C1)Br)(O)O
InChI
InChI=1S/C8H8BBrO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5+
InChIKey
JWSAFHMKCACYLQ-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of (E)-(4-Bromostyryl)boronic acid
CAS: 1795770-81-8
CID: 59243976
Formula: C8H8BBrO2
MW: 226.86
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.86
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass225.98007
Monoisotopic Mass225.98007
Topological Polar Surface Area40.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity153
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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