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Structure

Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

CAS
195062-62-5
Catalog Number
ACM195062625
Category
Other
Molecular Weight
276.14g/mol
Molecular Formula
C15H21BO4

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Specification

IUPAC Name
ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)OCC
InChI
InChI=1S/C15H21BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
InChI Key
NCVIYKCFTYSAGN-UHFFFAOYSA-N
Complexity
343
Covalently-Bonded Unit Count
1
Exact Mass
276.153289g/mol
Formal Charge
0
H-Bond Acceptor
4
H-Bond Donor
0
Heavy Atom Count
20
Monoisotopic Mass
276.153289g/mol
Rotatable Bond Count
4
What is the molecular formula of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The molecular formula is C15H21BO4.

What is the molecular weight of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The molecular weight is 276.14 g/mol.

What is the IUPAC name of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name is ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the InChI of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChI is InChI=1S/C15H21BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3.

What is the InChIKey of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is NCVIYKCFTYSAGN-UHFFFAOYSA-N.

What is the canonical SMILES of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)OCC.

What is the CAS number of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The CAS number is 195062-62-5.

What is the European Community (EC) number of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The EC number is 671-672-6.

What is the DSSTox Substance ID of Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The DSSTox Substance ID is DTXSID20370398.

Is Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate a canonicalized compound?

Yes, Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is canonicalized.

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