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Phthalide

CAT: 0572-TRC-P384525-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P384525-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
87-41-2
Hazard Statement
Harmful if inhaled; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C1OCc2ccccc12
Molecular Formula
C8 H6 O2
Molecular Weight
134.13
InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
Additionnal Information
IUPAC name: 3H-2-benzofuran-1-one
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Phthalide

2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.

CAS Number87-41-2
PubChem CID6885
IUPAC Name3H-2-benzofuran-1-one
Molecular FormulaC8H6O2
Molecular Weight134.13
XLogP0.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity153
SMILES
C1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phthalide
CAS: 87-41-2
CID: 6885
Formula: C8H6O2
MW: 134.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight134.13
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass134.036779430
Monoisotopic Mass134.036779430
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity153
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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