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138911-90-7 | Phenol, 2,4-dibromo-, 1-(4-nitrobenzoate)
CAS No: 138911-90-7 Catalog No: AG0019T1 MDL No:
Product Description
Catalog Number:
AG0019T1
Chemical Name:
Phenol, 2,4-dibromo-, 1-(4-nitrobenzoate)
CAS Number:
138911-90-7
Molecular Formula:
C13H9Br2NO5
Molecular Weight:
419.0223
IUPAC Name:
2,4-dibromophenol;4-nitrobenzoic acid
InChI:
InChI=1S/C7H5NO4.C6H4Br2O/c9-7(10)5-1-3-6(4-2-5)8(11)12;7-4-1-2-6(9)5(8)3-4/h1-4H,(H,9,10);1-3,9H
InChI Key:
MJQZCYVUFYOFJZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)[N+](=O)[O-].Brc1ccc(c(c1)Br)O
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.883g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
419.025g/mol
Monoisotopic Mass:
416.885g/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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