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Home > Nitro Compounds > 85078-22-4
85078-22-4 | Benzene,1-butoxy-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]- (9CI)
CAS No: 85078-22-4 Catalog No: AG004XO4 MDL No:
Product Description
Catalog Number:
AG004XO4
Chemical Name:
Benzene,1-butoxy-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]- (9CI)
CAS Number:
85078-22-4
Molecular Formula:
C22H29NO4
Molecular Weight:
371.4700
IUPAC Name:
1-[1-(4-butoxyphenyl)-2-nitrobutyl]-4-ethoxybenzene
InChI:
InChI=1S/C22H29NO4/c1-4-7-16-27-20-14-10-18(11-15-20)22(21(5-2)23(24)25)17-8-12-19(13-9-17)26-6-3/h8-15,21-22H,4-7,16H2,1-3H3
InChI Key:
MSUZKPKAKNZXSR-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)C(C([N+](=O)[O-])CC)c1ccc(cc1)OCC
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
371.21g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
371.477g/mol
Monoisotopic Mass:
371.21g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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