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Ethynylboronic Acid MIDA Ester (>90%)

CAT: 0572-TRC-E932168-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E932168-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1104637-53-7
Synonyms
Acetyleneboronic Acid MIDA Ester; Acetynylboronic Acid MIDA Ester; Ethyneboronic Acid MIDA Ester; (T-4)-[N-[(Carboxy-kO)methyl]-N-methylglycinato(2-)-kN,kO]ethynylboron
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
C[N]12CC(=O)O[B]1(OC(=O)C2)C#C
Molecular Formula
C7H8BNO4
Molecular Weight
180.95
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CAS Number1104637-53-7
PubChem CID71310651
IUPAC Name2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Molecular FormulaC7H8BNO4
Molecular Weight180.96
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity261
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C#C
InChI
InChI=1S/C7H8BNO4/c1-3-8-12-6(10)4-9(2)5-7(11)13-8/h1H,4-5H2,2H3
InChIKey
NHVZIRZCTRJEFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CAS: 1104637-53-7
CID: 71310651
Formula: C7H8BNO4
MW: 180.96
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.96
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass181.0546379
Monoisotopic Mass181.0546379
Topological Polar Surface Area55.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity261
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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