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Home > Boronic Acids > 158429-38-0
158429-38-0 | Benzoic acid, 4-borono-3-methyl-, 1-methyl ester
CAS No: 158429-38-0 Catalog No: AG001Q71 MDL No:MFCD16036117
Product Description
Catalog Number:
AG001Q71
Chemical Name:
Benzoic acid, 4-borono-3-methyl-, 1-methyl ester
CAS Number:
158429-38-0
Molecular Formula:
C27H33B3O12
Molecular Weight:
581.9767
MDL Number:
MFCD16036117
IUPAC Name:
(4-methoxycarbonyl-2-methylphenyl)boronic acid
InChI:
InChI=1S/C9H11BO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5,12-13H,1-2H3
InChI Key:
MOBGLFACQCDFEQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C)B(O)O.COC(=O)c1ccc(c(c1)C)B(O)O.COC(=O)c1ccc(c(c1)C)B(O)O
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.075g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
193.993g/mol
Monoisotopic Mass:
194.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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