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1000341-35-4 | Benzoic acid, 3-chloro-5-(1,1-dimethylethyl)-, methyl ester
CAS No: 1000341-35-4 Catalog No: AG0000GS MDL No:
Product Description
Catalog Number:
AG0000GS
Chemical Name:
Benzoic acid, 3-chloro-5-(1,1-dimethylethyl)-, methyl ester
CAS Number:
1000341-35-4
Molecular Formula:
C12H15ClO2
Molecular Weight:
226.6993
IUPAC Name:
methyl 3-tert-butyl-5-chlorobenzoate
InChI:
InChI=1S/C12H15ClO2/c1-12(2,3)9-5-8(11(14)15-4)6-10(13)7-9/h5-7H,1-4H3
InChI Key:
OSMNCWVECZHFFL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Cl)cc(c1)C(C)(C)C
Properties
Complexity:
232
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:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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