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87788-11-2 | Ethenol, 2,2-dichloro-, 4-nitrobenzoate
CAS No: 87788-11-2 Catalog No: AG004I87 MDL No:
Product Description
Catalog Number:
AG004I87
Chemical Name:
Ethenol, 2,2-dichloro-, 4-nitrobenzoate
CAS Number:
87788-11-2
Molecular Formula:
C9H7Cl2NO5
Molecular Weight:
280.0616
IUPAC Name:
2,2-dichloroethenol;4-nitrobenzoic acid
InChI:
InChI=1S/C7H5NO4.C2H2Cl2O/c9-7(10)5-1-3-6(4-2-5)8(11)12;3-2(4)1-5/h1-4H,(H,9,10);1,5H
InChI Key:
BWFYKVSBXYKWIA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)[N+](=O)[O-].OC=C(Cl)Cl
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.97g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
280.057g/mol
Monoisotopic Mass:
278.97g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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