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3-Chlorophthalide

CAT: 0024-sc-492905Size: 1 gDry Ice: NoHazardous: No
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CAS Number
6295-21-2

Chemical Information

3-Chlorophthalide
CAS Number6295-21-2
PubChem CID95469
IUPAC Name3-chloro-3H-2-benzofuran-1-one
Molecular FormulaC8H5ClO2
Molecular Weight168.57
XLogP1.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity181
SMILES
C1=CC=C2C(=C1)C(OC2=O)Cl
InChI
InChI=1S/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
InChIKey
GHZPDRVHYHFILK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Chlorophthalide
CAS: 6295-21-2
CID: 95469
Formula: C8H5ClO2
MW: 168.57
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.57
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass167.9978071
Monoisotopic Mass167.9978071
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity181
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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