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168060-86-4 | 5-Isobenzofurancarboxylic acid, 1,3-dihydro-3,3-dimethyl-1-oxo-
CAS No: 168060-86-4 Catalog No: AG001XRN MDL No:
Product Description
Catalog Number:
AG001XRN
Chemical Name:
5-Isobenzofurancarboxylic acid, 1,3-dihydro-3,3-dimethyl-1-oxo-
CAS Number:
168060-86-4
Molecular Formula:
C11H10O4
Molecular Weight:
206.1947
IUPAC Name:
3,3-dimethyl-1-oxo-2-benzofuran-5-carboxylic acid
InChI:
InChI=1S/C11H10O4/c1-11(2)8-5-6(9(12)13)3-4-7(8)10(14)15-11/h3-5H,1-2H3,(H,12,13)
InChI Key:
YRNARWBKUQHZLY-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)C(C)(C)OC2=O
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.058g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.197g/mol
Monoisotopic Mass:
206.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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