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Isophthalaldehyde
CAS: 626-19-7 | C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-19-7
Molecular Formula:
C8H6O2
Molecular Mass:
134.13 g/mol
Names and Synonyms:
Isophthalaldehyde
1,3-Benzenedicarboxaldehyde
Isophthalaldehyde
m-Phthalaldehyde
3-Formylbenzaldehyde
m-Benzenedicarboxaldehyde
Benzene-1,3-dicarbaldehyde
m-Benzenedialdehyde
1,3-Benzenedialdehyde
Isophthaldehyde
m-Formylbenzaldehyde
Isophthaldialdehyde
m-Diformylbenzene
m-Benzenedicarbaldehyde
NSC 5092
1,3-Diformylbenzene
Isophthal
Identifiers:
SMILES:
O=Cc1cccc(C=O)c1
InChI:
InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
Key Properties
Boiling Point
246 °C
CAS Common Chemistry
Melting Point
89.5 °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 |
| 134.134 g/mol | RDKit | |
| 134.036779432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophthalaldehyde | CAS Common Chemistry |
| Boiling Point | 246 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CC(C=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IZALUMVGBVKPJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89.5 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxaldehyde | CAS Common Chemistry |
| Isophthalaldehyde | 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 |
