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87862-75-7 | 2-Cyclopenten-1-one, 2-(1,3-benzodioxol-5-yl)-3-chloro-
CAS No: 87862-75-7 Catalog No: AG004EEB MDL No:
Product Description
Catalog Number:
AG004EEB
Chemical Name:
2-Cyclopenten-1-one, 2-(1,3-benzodioxol-5-yl)-3-chloro-
CAS Number:
87862-75-7
Molecular Formula:
C12H9ClO3
Molecular Weight:
236.6511
IUPAC Name:
2-(1,3-benzodioxol-5-yl)-3-chlorocyclopent-2-en-1-one
InChI:
InChI=1S/C12H9ClO3/c13-8-2-3-9(14)12(8)7-1-4-10-11(5-7)16-6-15-10/h1,4-5H,2-3,6H2
InChI Key:
XBIZHTLIUQOFSJ-UHFFFAOYSA-N
SMILES:
ClC1=C(C(=O)CC1)c1ccc2c(c1)OCO2
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.024g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.651g/mol
Monoisotopic Mass:
236.024g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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