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Home > Nitro Compounds > 1906-43-0
1906-43-0 | Benzoic acid, 3-nitro-, phenyl ester
CAS No: 1906-43-0 Catalog No: AG002ENZ MDL No:
Product Description
Catalog Number:
AG002ENZ
Chemical Name:
Benzoic acid, 3-nitro-, phenyl ester
CAS Number:
1906-43-0
Molecular Formula:
C13H9NO4
Molecular Weight:
243.2149
IUPAC Name:
phenyl 3-nitrobenzoate
InChI:
InChI=1S/C13H9NO4/c15-13(18-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(16)17/h1-9H
InChI Key:
RJWPNHVUFZWZIT-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)[N+](=O)[O-])Oc1ccccc1
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.053g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.218g/mol
Monoisotopic Mass:
243.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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