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15024-10-9 | Benzoic acid, 4-chloro-, 4-methylphenyl ester
CAS No: 15024-10-9 Catalog No: AG001MFI MDL No:
Product Description
Catalog Number:
AG001MFI
Chemical Name:
Benzoic acid, 4-chloro-, 4-methylphenyl ester
CAS Number:
15024-10-9
Molecular Formula:
C14H11ClO2
Molecular Weight:
246.6889
IUPAC Name:
(4-methylphenyl) 4-chlorobenzoate
InChI:
InChI=1S/C14H11ClO2/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-9H,1H3
InChI Key:
FNKKDQKBNWQMMW-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)OC(=O)c1ccc(cc1)Cl
EC Number:
411-530-0
NSC Number:
11133
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.045g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.69g/mol
Monoisotopic Mass:
246.045g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Identification of novel antitubercular compounds through hybrid virtual screening approach. | Bioorganic & medicinal chemistry 20100915 |
| 3-Chloro-phenyl 4-methyl-benzoate. | Acta crystallographica. Section E, Structure reports online 20080801 |
| 4-Chloro-phenyl 4-methyl-benzoate. | Acta crystallographica. Section E, Structure reports online 20080801 |
| 4-Chloro-phenyl 4-chloro-benzoate. | Acta crystallographica. Section E, Structure reports online 20080801 |
| 4-Methyl-phenyl 4-chloro-benzoate. | Acta crystallographica. Section E, Structure reports online 20080101 |
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