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88112-98-5 | 2-Butenoic acid, 4-[4-(4-chloro-2-methylphenoxy)phenyl]-4-oxo-
CAS No: 88112-98-5 Catalog No: AG004E4W MDL No:
Product Description
Catalog Number:
AG004E4W
Chemical Name:
2-Butenoic acid, 4-[4-(4-chloro-2-methylphenoxy)phenyl]-4-oxo-
CAS Number:
88112-98-5
Molecular Formula:
C17H13ClO4
Molecular Weight:
316.7357
IUPAC Name:
4-[4-(4-chloro-2-methylphenoxy)phenyl]-4-oxobut-2-enoic acid
InChI:
InChI=1S/C17H13ClO4/c1-11-10-13(18)4-8-16(11)22-14-5-2-12(3-6-14)15(19)7-9-17(20)21/h2-10H,1H3,(H,20,21)
InChI Key:
AMSYSDAITGOQRV-UHFFFAOYSA-N
SMILES:
OC(=O)C=CC(=O)c1ccc(cc1)Oc1ccc(cc1C)Cl
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.05g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.737g/mol
Monoisotopic Mass:
316.05g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.9
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