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Molecule
Phthalaldehyde
CAS: 643-79-8 · C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 643-79-8
- Molecular Formula
- C8H6O2
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
643-79-8
SMILES
O=Cc1ccccc1C=O
InChI Key
ZWLUXSQADUDCSB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
Names and Synonyms
- Phthalaldehyde Common Name
- 1,2-Benzenedicarboxaldehyde Synonym
- Phthalaldehyde Synonym
- o-Phthalaldehyde Synonym
- o-Phthaldialdehyde Synonym
- Phthalic aldehyde Synonym
- Phthalic dialdehyde Synonym
- Phthalyldicarboxaldehyde Synonym
- 2-Formylbenzaldehyde Synonym
- Benzene-1,2-dicarbaldehyde Synonym
- o-Phthalic dialdehyde Synonym
- 1,2-Diformylbenzene Synonym
- o-Diformylbenzene Synonym
- CIDEX OPA Synonym
- OP 100S Synonym
- OP 100SF Synonym
- 1,2-Phthalaldehyde Synonym
- o-Benzenedicarbaldehyde Synonym
- NSC 13394 Synonym
- Phtharal Synonym
- 2-Phthalaldehyde Synonym
- 1,2-Formylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.13399999999996 g/mol | RDKit | |
| 134.134 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1C=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWLUXSQADUDCSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C | CAS Common Chemistry |
| Name | Phthalaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.3115999999999999 | RDKit |
| 1.3116 | RDKit | |
| Molar Refractivity | 37.217000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 134.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O2.
