3-Methyl-1(3H)-isobenzofuranone

HCID 18939

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Basic information

CAS: 3453-64-3
Standard SMILES: CC1OC(=O)c2ccccc21
InChIKey: XJVDIMLQFRPIMP-UHFFFAOYSA-N
Molecular formula: C9H8O2
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.0524295

Names & identifiers

Preferred name: 3-Methyl-1(3H)-isobenzofuranone
IUPAC: 3-methyl-3H-2-benzofuran-1-one
English name: 1(3H)-Isobenzofuranone,3-methyl-(9CI)
Molecular formula: C9H8O2
Molecular weight: 148.16

Names & synonyms

3-METHYL-1(3H)-ISOBENZOFURANONEDTXSID10875862RefChem:280558DTXCID6010139793453-64-33-methyl-2-benzofuran-1(3H)-one3-methylphthalide3-methylisobenzofuran-1(3h)-one3-Methyl-1,3-dihydro-2-benzofuran-1-one3-methyl-3H-2-benzofuran-1-oneButylphthalide Impurity 163-methyl-3H-isobenzofuran-1-one

Show more names

n-Butylphthalide-010Butyphthalide impurity10Butylphthalide Impurity 103-Butylphthalide Impurity 83-Butylphthalide Impurity A

1(3H)-Isobenzofuranone, 3-methyl-1(3H)-Isobenzofuranone,3-methyl-,(3R)-(9CI)1(3H)-Isobenzofuranone,3-methyl-,(3S)-(9CI)Phthalide, 3-methyl1(3H)-Isobenzofuranone,3-methyl-(9CI)QH8R6PYE6J3-Methyl-2-Oxo-1-BenzofuranSCHEMBL2668143

Database identifiers

CAS: 3453-64-3
PubChem CID: 18939
DTXSID: DTXSID10875862
UNII: QH8R6PYE6J
Nikkaji: J750.653H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 176

Experimental & physicochemical properties

LogP1.41

Physicochemical properties

Boiling point: 272 · 272-274 °C(Press: 758 Torr)
Density: 1.175 · 1.175±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Appearance: Light yellow to yellow Liquid

Chemistry & industry

Applications

Uses3-Methylphthalide is used as a pharmaceutical compound containing butylphthalide and cosolvent for treating ischemic cerebrovascular disease and relieving nerve function impairment after apoplexy.