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13189-55-4 | Benzoic acid, 3-chlorophenyl ester
CAS No: 13189-55-4 Catalog No: AG000ZVP MDL No:
Product Description
Catalog Number:
AG000ZVP
Chemical Name:
Benzoic acid, 3-chlorophenyl ester
CAS Number:
13189-55-4
Molecular Formula:
C13H9ClO2
Molecular Weight:
232.6624
IUPAC Name:
(3-chlorophenyl) benzoate
InChI:
InChI=1S/C13H9ClO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9H
InChI Key:
PMARQWWQXBASSZ-UHFFFAOYSA-N
SMILES:
Clc1cccc(c1)OC(=O)c1ccccc1
NSC Number:
88045
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.029g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.663g/mol
Monoisotopic Mass:
232.029g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| 3-Chloro-phenyl benzoate. | Acta crystallographica. Section E, Structure reports online 20080801 |
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