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Molecule
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
Identifiers
CAS Registry Number
626-19-7
SMILES
O=Cc1cccc(C=O)c1
InChI Key
IZALUMVGBVKPJD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
Names and Synonyms
- Isophthalaldehyde Synonym
- 1,3-Benzenedicarboxaldehyde Synonym
- Isophthalaldehyde Synonym
- m-Phthalaldehyde Synonym
- 3-Formylbenzaldehyde Synonym
- m-Benzenedicarboxaldehyde Synonym
- Benzene-1,3-dicarbaldehyde Synonym
- m-Benzenedialdehyde Synonym
- 1,3-Benzenedialdehyde Synonym
- Isophthaldehyde Synonym
- m-Formylbenzaldehyde Synonym
- Isophthaldialdehyde Synonym
- m-Diformylbenzene Synonym
- m-Benzenedicarbaldehyde Synonym
- NSC 5092 Synonym
- 1,3-Diformylbenzene Synonym
- Isophthal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.134 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 |
| 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
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.
