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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
Names and Synonyms:
Phthalaldehyde
1,2-Benzenedicarboxaldehyde
Phthalaldehyde
o-Phthalaldehyde
o-Phthaldialdehyde
Phthalic aldehyde
Phthalic dialdehyde
Phthalyldicarboxaldehyde
2-Formylbenzaldehyde
Benzene-1,2-dicarbaldehyde
o-Phthalic dialdehyde
1,2-Diformylbenzene
o-Diformylbenzene
CIDEX OPA
OP 100S
OP 100SF
1,2-Phthalaldehyde
o-Benzenedicarbaldehyde
NSC 13394
Phtharal
2-Phthalaldehyde
1,2-Formylbenzene
Identifiers:
SMILES:
O=Cc1ccccc1C=O
InChI:
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
Key Properties
Melting Point
55-56 °C
CAS Common Chemistry
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 |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.13399999999996 g/mol | RDKit | |
| 134.036779432 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 |
| Molar Refractivity | 37.217000000000006 | RDKit |
