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Home > Nitro Compounds > 139361-27-6
139361-27-6 | Benzoic acid, 2,4-dinitro-, 4-methylphenyl ester
CAS No: 139361-27-6 Catalog No: AG001AV1 MDL No:
Product Description
Catalog Number:
AG001AV1
Chemical Name:
Benzoic acid, 2,4-dinitro-, 4-methylphenyl ester
CAS Number:
139361-27-6
Molecular Formula:
C14H10N2O6
Molecular Weight:
302.2390
IUPAC Name:
(4-methylphenyl) 2,4-dinitrobenzoate
InChI:
InChI=1S/C14H10N2O6/c1-9-2-5-11(6-3-9)22-14(17)12-7-4-10(15(18)19)8-13(12)16(20)21/h2-8H,1H3
InChI Key:
SZLHOUYYOFOEMR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)OC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.054g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.242g/mol
Monoisotopic Mass:
302.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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