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85828-70-2 | Benzenediazonium,5-chloro-2-(4-chlorophenoxy)-, mixed chloride and oxalate (2:1)
CAS No: 85828-70-2 Catalog No: AG004RBI MDL No:
Product Description
Catalog Number:
AG004RBI
Chemical Name:
Benzenediazonium,5-chloro-2-(4-chlorophenoxy)-, mixed chloride and oxalate (2:1)
CAS Number:
85828-70-2
Molecular Formula:
C38H21Cl7N6O7
Molecular Weight:
921.7803
IUPAC Name:
5-chloro-2-(4-chlorophenoxy)benzenediazonium;oxalate;chloride
InChI:
InChI=1S/3C12H7Cl2N2O.C2H2O4.ClH/c3*13-8-1-4-10(5-2-8)17-12-6-3-9(14)7-11(12)16-15;3-1(4)2(5)6;/h3*1-7H;(H,3,4)(H,5,6);1H/q3*+1;;/p-3
InChI Key:
PXAXBXAWQQDTTM-UHFFFAOYSA-K
SMILES:
[O-]C(=O)C(=O)[O-].N#[N+]c1cc(Cl)ccc1Oc1ccc(cc1)Cl.N#[N+]c1cc(Cl)ccc1Oc1ccc(cc1)Cl.N#[N+]c1cc(Cl)ccc1Oc1ccc(cc1)Cl.[Cl-]
EC Number:
288-597-6
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
919.926g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
921.771g/mol
Monoisotopic Mass:
917.929g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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