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Home > Boronic Acids > 1218789-89-9
1218789-89-9 | Benzoic acid, 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester
CAS No: 1218789-89-9 Catalog No: AG00168A MDL No:MFCD12913981
Product Description
Catalog Number:
AG00168A
Chemical Name:
Benzoic acid, 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester
CAS Number:
1218789-89-9
Molecular Formula:
C17H23BClFO4
Molecular Weight:
356.6245
MDL Number:
MFCD12913981
IUPAC Name:
tert-butyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
InChI:
InChI=1S/C17H23BClFO4/c1-15(2,3)22-14(21)10-8-11(13(20)9-12(10)19)18-23-16(4,5)17(6,7)24-18/h8-9H,1-7H3
InChI Key:
KKEQMRLGGIYNDL-UHFFFAOYSA-N
SMILES:
O=C(c1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Cl)F)OC(C)(C)C
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.136g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.625g/mol
Monoisotopic Mass:
356.136g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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