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639-44-1 | 1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-
CAS No: 639-44-1 Catalog No: AG000XO5 MDL No:
Product Description
Catalog Number:
AG000XO5
Chemical Name:
1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-
CAS Number:
639-44-1
Molecular Formula:
C20H10Cl4O4
Molecular Weight:
456.1030
IUPAC Name:
4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
InChI:
InChI=1S/C20H10Cl4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H
InChI Key:
NPARLLRHBQQQDY-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1ccc(cc1)O
EC Number:
211-354-2
UNII:
NK99B6246I
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.93g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
456.096g/mol
Monoisotopic Mass:
453.933g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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