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168031-71-8 | 1,3-Benzodioxole-5-carboxylic acid, 2-(1,1-dimethylethyl)-2-methyl-
CAS No: 168031-71-8 Catalog No: AG001XR0 MDL No:
Product Description
Catalog Number:
AG001XR0
Chemical Name:
1,3-Benzodioxole-5-carboxylic acid, 2-(1,1-dimethylethyl)-2-methyl-
CAS Number:
168031-71-8
Molecular Formula:
C13H16O4
Molecular Weight:
236.2637
IUPAC Name:
2-tert-butyl-2-methyl-1,3-benzodioxole-5-carboxylic acid
InChI:
InChI=1S/C13H16O4/c1-12(2,3)13(4)16-9-6-5-8(11(14)15)7-10(9)17-13/h5-7H,1-4H3,(H,14,15)
InChI Key:
PFFQFZCBXZQSTQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)OC(O2)(C)C(C)(C)C
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.267g/mol
Monoisotopic Mass:
236.105g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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