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116164-47-7 | Benzoic acid, dimethyl-, ethyl ester
CAS No: 116164-47-7 Catalog No: AG000BS6 MDL No:
Product Description
Catalog Number:
AG000BS6
Chemical Name:
Benzoic acid, dimethyl-, ethyl ester
CAS Number:
116164-47-7
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
IUPAC Name:
ethyl 2,3-dimethylbenzoate
InChI:
InChI=1S/C11H14O2/c1-4-13-11(12)10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3
InChI Key:
YPZCBIBAAUBMLB-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1C)C
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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