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1260878-57-6 | Butanoic acid, 3-methyl-, 4-(chloromethyl)phenyl ester
CAS No: 1260878-57-6 Catalog No: AG000RHD MDL No:
Product Description
Catalog Number:
AG000RHD
Chemical Name:
Butanoic acid, 3-methyl-, 4-(chloromethyl)phenyl ester
CAS Number:
1260878-57-6
Molecular Formula:
C12H15ClO2
Molecular Weight:
226.6993
IUPAC Name:
[4-(chloromethyl)phenyl] 3-methylbutanoate
InChI:
InChI=1S/C12H15ClO2/c1-9(2)7-12(14)15-11-5-3-10(8-13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChI Key:
VJJMQNGVPFGDKF-UHFFFAOYSA-N
SMILES:
ClCc1ccc(cc1)OC(=O)CC(C)C
Properties
Complexity:
196
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:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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