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85965-91-9 | Benzoic acid, 4-nitro-,2-chlorophenyl ester
CAS No: 85965-91-9 Catalog No: AG004QBY MDL No:
Product Description
Catalog Number:
AG004QBY
Chemical Name:
Benzoic acid, 4-nitro-,2-chlorophenyl ester
CAS Number:
85965-91-9
Molecular Formula:
C13H8ClNO4
Molecular Weight:
277.6599
IUPAC Name:
(2-chlorophenyl) 4-nitrobenzoate
InChI:
InChI=1S/C13H8ClNO4/c14-11-3-1-2-4-12(11)19-13(16)9-5-7-10(8-6-9)15(17)18/h1-8H
InChI Key:
OFIWZIJKZNBSHV-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Oc1ccccc1Cl
NSC Number:
6894
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.014g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.66g/mol
Monoisotopic Mass:
277.014g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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