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Home > Boronic Acids > 1126479-87-5
1126479-87-5 | Benzoic acid, 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
CAS No: 1126479-87-5 Catalog No: AG00HCEV MDL No:MFCD22494140
Product Description
Catalog Number:
AG00HCEV
Chemical Name:
Benzoic acid, 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
CAS Number:
1126479-87-5
Molecular Formula:
C16H20BNO4
Molecular Weight:
301.1453
MDL Number:
MFCD22494140
IUPAC Name:
ethyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
InChI:
InChI=1S/C16H20BNO4/c1-6-20-14(19)11-7-8-12(10-18)13(9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6H2,1-5H3
InChI Key:
BGUQZJGZONTJGU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C#N
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.149g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.149g/mol
Monoisotopic Mass:
301.149g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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