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137521-79-0 | Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester
CAS No: 137521-79-0 Catalog No: AG0013H1 MDL No:
Product Description
Catalog Number:
AG0013H1
Chemical Name:
Benzoic acid, 4-chloro-, 2,2-dimethylpropyl ester
CAS Number:
137521-79-0
Molecular Formula:
C12H15ClO2
Molecular Weight:
226.6993
IUPAC Name:
2,2-dimethylpropyl 4-chlorobenzoate
InChI:
InChI=1S/C12H15ClO2/c1-12(2,3)8-15-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChI Key:
QTLVTXLJUYHSEO-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Cl)OCC(C)(C)C
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.076g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.7g/mol
Monoisotopic Mass:
226.076g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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