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89540-46-5 | Phosphonium, [(3-carboxyphenyl)cyanomethyl]triphenyl-, bromide
CAS No: 89540-46-5 Catalog No: AG003YP8 MDL No:
Product Description
Catalog Number:
AG003YP8
Chemical Name:
Phosphonium, [(3-carboxyphenyl)cyanomethyl]triphenyl-, bromide
CAS Number:
89540-46-5
Molecular Formula:
C27H21BrNO2P
Molecular Weight:
502.3389
IUPAC Name:
[(3-carboxyphenyl)-cyanomethyl]-triphenylphosphanium;bromide
InChI:
InChI=1S/C27H20NO2P.BrH/c28-20-26(21-11-10-12-22(19-21)27(29)30)31(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;/h1-19,26H;1H
InChI Key:
NASPYUCATRLSFD-UHFFFAOYSA-N
SMILES:
N#CC([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(c1)C(=O)O.[Br-]
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
501.049g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
502.348g/mol
Monoisotopic Mass:
501.049g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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