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20576-82-3 | 1,4-Benzenedicarboxylic acid, 1-(1,1-dimethylethyl) ester
CAS No: 20576-82-3 Catalog No: AG002ACW MDL No:MFCD04037901
Product Description
Catalog Number:
AG002ACW
Chemical Name:
1,4-Benzenedicarboxylic acid, 1-(1,1-dimethylethyl) ester
CAS Number:
20576-82-3
Molecular Formula:
C12H13O4-
Molecular Weight:
221.2292
MDL Number:
MFCD04037901
IUPAC Name:
4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
InChI:
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChI Key:
ILBDCOLCHNVWNS-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C(=O)[O-])OC(C)(C)C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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