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816425-46-4 | Benzoic acid, 3-chloro-4-nitro-, compd. with 4-chlorobenzenamine (1:1)
CAS No: 816425-46-4 Catalog No: AG0051D7 MDL No:
Product Description
Catalog Number:
AG0051D7
Chemical Name:
Benzoic acid, 3-chloro-4-nitro-, compd. with 4-chlorobenzenamine (1:1)
CAS Number:
816425-46-4
Molecular Formula:
C13H10Cl2N2O4
Molecular Weight:
329.1355
IUPAC Name:
4-chloroaniline;3-chloro-4-nitrobenzoic acid
InChI:
InChI=1S/C7H4ClNO4.C6H6ClN/c8-5-3-4(7(10)11)1-2-6(5)9(12)13;7-5-1-3-6(8)4-2-5/h1-3H,(H,10,11);1-4H,8H2
InChI Key:
POJITLACWRFEPN-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)Cl)[N+](=O)[O-].Nc1ccc(cc1)Cl
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.002g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
329.133g/mol
Monoisotopic Mass:
328.002g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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