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Phthalide
CAS: 87-41-2 | C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-41-2
Molecular Formula:
C8H6O2
Molecular Weight:
134.13399999999996 g/mol
Names and Synonyms:
Phthalide
1,3-Dihydro-2-benzofuran-1-one
2-Benzofuran-1(3H)-one
3H-Isobenzofuran-1-one
NSC 1469
Phthalolactone
2-Hydroxymethylbenzoic acid γ-lactone
1-Phthalanone
Phthalide
1(3H)-Isobenzofuranone
Identifiers:
SMILES:
O=C1OCc2ccccc21
InChI:
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 134.13 g/mol | Legacy Database |
density | 1.16 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Phthalide None | Legacy Database |
cas-boiling-point | 290 °C None | Legacy Database |
cas-canonical-smile | O=C1OCC=2C=CC=CC12 None | Legacy Database |
cas-density | 1.1636 g/cm3 @ Temp: 99.1 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 None | Legacy Database |
cas-inchi-key | InChIKey=WNZQDUSMALZDQF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 75 °C None | Legacy Database |
cas-name | Phthalide None | Legacy Database |
wikipedia-name | Phthalide None | Legacy Database |
LogP | 1.357 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.13399999999996 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.036779432 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.56150000000001 | RDKit |