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114364-57-7 | Benzonitrile, 2-bromo-4,5-bis(dodecyloxy)-
CAS No: 114364-57-7 Catalog No: AG000B6K MDL No:
Product Description
Catalog Number:
AG000B6K
Chemical Name:
Benzonitrile, 2-bromo-4,5-bis(dodecyloxy)-
CAS Number:
114364-57-7
Molecular Formula:
C31H52BrNO2
Molecular Weight:
550.6541
IUPAC Name:
2-bromo-4,5-didodecoxybenzonitrile
InChI:
InChI=1S/C31H52BrNO2/c1-3-5-7-9-11-13-15-17-19-21-23-34-30-25-28(27-33)29(32)26-31(30)35-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChI Key:
KHKCOSBPSGZBHD-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOc1cc(C#N)c(cc1OCCCCCCCCCCCC)Br
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.318g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
550.666g/mol
Monoisotopic Mass:
549.318g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.4
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