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121579-86-0 | Benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester
CAS No: 121579-86-0 Catalog No: AG0015BV MDL No:MFCD15142807
Product Description
Catalog Number:
AG0015BV
Chemical Name:
Benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester
CAS Number:
121579-86-0
Molecular Formula:
C12H15ClO2
Molecular Weight:
226.6993
MDL Number:
MFCD15142807
IUPAC Name:
tert-butyl 4-(chloromethyl)benzoate
InChI:
InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChI Key:
UDAULNDFFKITRZ-UHFFFAOYSA-N
SMILES:
ClCc1ccc(cc1)C(=O)OC(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:
3.1
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