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887644-98-6 | (7-Methoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)triphenylphosphonium bromide
CAS No: 887644-98-6 Catalog No: AG004D0B MDL No:MFCD17676148
Product Description
Catalog Number:
AG004D0B
Chemical Name:
(7-Methoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)triphenylphosphonium bromide
CAS Number:
887644-98-6
Molecular Formula:
C27H22BrO3P
Molecular Weight:
505.3395
MDL Number:
MFCD17676148
IUPAC Name:
(7-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;bromide
InChI:
InChI=1S/C27H22O3P.BrH/c1-29-24-19-11-18-23-25(24)27(30-26(23)28)31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-19,27H,1H3;1H/q+1;/p-1
InChI Key:
CLUSSCIAHXNCTA-UHFFFAOYSA-M
SMILES:
COc1cccc2c1C(OC2=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.049g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
505.348g/mol
Monoisotopic Mass:
504.049g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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