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Home > Boronic Acids > 1218789-57-1
1218789-57-1 | Benzoic acid, 3-(1-methylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
CAS No: 1218789-57-1 Catalog No: AG00167C MDL No:MFCD12546594
Product Description
Catalog Number:
AG00167C
Chemical Name:
Benzoic acid, 3-(1-methylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
CAS Number:
1218789-57-1
Molecular Formula:
C17H25BO5
Molecular Weight:
320.1884
MDL Number:
MFCD12546594
IUPAC Name:
methyl 3-propan-2-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
InChI:
InChI=1S/C17H25BO5/c1-11(2)21-14-9-12(15(19)20-7)8-13(10-14)18-22-16(3,4)17(5,6)23-18/h8-11H,1-7H3
InChI Key:
NGEZKHKRAGECFG-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(OC(C)C)cc(c1)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.18g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.192g/mol
Monoisotopic Mass:
320.18g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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