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Molecule
1,4-Benzenedicarboxaldehyde
CAS: 623-27-8 · C8H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-27-8
- Molecular Formula
- C8H6O2
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
623-27-8
SMILES
O=Cc1ccc(C=O)cc1
InChI Key
KUCOHFSKRZZVRO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
Names and Synonyms
- 1,4-Benzenedicarboxaldehyde Synonym
- 1,4-Benzenedicarboxaldehyde Synonym
- Terephthalaldehyde Synonym
- Terephthalic aldehyde Synonym
- 1,4-Diformylbenzene Synonym
- p-Benzenedicarboxaldehyde Synonym
- 4-Formylbenzaldehyde Synonym
- p-Formylbenzaldehyde Synonym
- Terephthaldialdehyde Synonym
- 1,4-Benzenedialdehyde Synonym
- 1,4-Benzenedicarbaldehyde Synonym
- p-Phthaldialdehyde Synonym
- p-Benzenedialdehyde Synonym
- p-Diformylbenzene Synonym
- NSC 13395 Synonym
- Terephthaldicarbaldehyde Synonym
- 1,4-Terephthaldicarbaldehyde Synonym
- TPAL Synonym
- Terephthal 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 | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.519 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 246 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=KUCOHFSKRZZVRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedicarboxaldehyde | 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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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.
External Resources
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MW = 134.13 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O2.
