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17745-40-3 | Benzoic acid, 4-(1-oxopropyl)-, methyl ester
CAS No: 17745-40-3 Catalog No: AG0025C7 MDL No:MFCD13192729
Product Description
Catalog Number:
AG0025C7
Chemical Name:
Benzoic acid, 4-(1-oxopropyl)-, methyl ester
CAS Number:
17745-40-3
Molecular Formula:
C11H12O3
Molecular Weight:
192.2112
MDL Number:
MFCD13192729
IUPAC Name:
methyl 4-propanoylbenzoate
InChI:
InChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3
InChI Key:
HJFQWZCJVDZOOO-UHFFFAOYSA-N
SMILES:
CCC(=O)c1ccc(cc1)C(=O)OC
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.079g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.214g/mol
Monoisotopic Mass:
192.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Chemoselective synthesis of ketones and ketimines by addition of organometallic reagents to secondary amides. | Nature chemistry 20120221 |
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