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80764-02-9 | Benzoic acid, 4-butoxy-, 4-[(4-butylphenyl)azo]-3-chlorophenyl ester
CAS No: 80764-02-9 Catalog No: AG0051FC MDL No:
Product Description
Catalog Number:
AG0051FC
Chemical Name:
Benzoic acid, 4-butoxy-, 4-[(4-butylphenyl)azo]-3-chlorophenyl ester
CAS Number:
80764-02-9
Molecular Formula:
C27H29ClN2O3
Molecular Weight:
464.9838
IUPAC Name:
[4-[(4-butylphenyl)diazenyl]-3-chlorophenyl] 4-butoxybenzoate
InChI:
InChI=1S/C27H29ClN2O3/c1-3-5-7-20-8-12-22(13-9-20)29-30-26-17-16-24(19-25(26)28)33-27(31)21-10-14-23(15-11-21)32-18-6-4-2/h8-17,19H,3-7,18H2,1-2H3
InChI Key:
QGWJAFXAMRPMBB-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)Cl)N=Nc1ccc(cc1)CCCC
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
464.187g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
464.99g/mol
Monoisotopic Mass:
464.187g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
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