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Phthalide 13C6

CAT: 0926-CBA35522-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CBA35522-01Size:1 mg
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CAS Number
27355-22-2
Smiles
C1C2=C (C (=C (C (=C2Cl) Cl) Cl) Cl) C (=O) O1
Molecular Formula
C8H2Cl4O2
Molecular Weight
271.9 g/mol
Controlled
No

Chemical Information

Fthalide

4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a tetrachlorobenzene, an organic heterobicyclic compound, a propan-1-ol and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one.

CAS Number27355-22-2
PubChem CID33791
IUPAC Name4,5,6,7-tetrachloro-3H-2-benzofuran-1-one
Molecular FormulaC8H2Cl4O2
Molecular Weight271.9
XLogP3.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity260
SMILES
C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1
InChI
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
InChIKey
NMWKWBPNKPGATC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fthalide
CAS: 27355-22-2
CID: 33791
Formula: C8H2Cl4O2
MW: 271.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight271.9
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass271.877940
Monoisotopic Mass269.880890
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity260
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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