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141990-63-8 | Nonanedioic acid, 1-(2,6-dibromo-4-cyanophenyl) ester
CAS No: 141990-63-8 Catalog No: AG001HHN MDL No:
Product Description
Catalog Number:
AG001HHN
Chemical Name:
Nonanedioic acid, 1-(2,6-dibromo-4-cyanophenyl) ester
CAS Number:
141990-63-8
Molecular Formula:
C16H16Br2NO4-
Molecular Weight:
446.1105
IUPAC Name:
9-(2,6-dibromo-4-cyanophenoxy)-9-oxononanoate
InChI:
InChI=1S/C16H17Br2NO4/c17-12-8-11(10-19)9-13(18)16(12)23-15(22)7-5-3-1-2-4-6-14(20)21/h8-9H,1-7H2,(H,20,21)/p-1
InChI Key:
TUMXCVPXANHEGT-UHFFFAOYSA-M
SMILES:
N#Cc1cc(Br)c(c(c1)Br)OC(=O)CCCCCCCC(=O)[O-]
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.943g/mol
Formal Charge:
-1
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
446.115g/mol
Monoisotopic Mass:
443.945g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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