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1,4-Benzenedicarboxaldehyde
CAS: 623-27-8 | C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-27-8
Molecular Formula:
C8H6O2
Molecular Mass:
134.13 g/mol
Names and Synonyms:
1,4-Benzenedicarboxaldehyde
1,4-Benzenedicarboxaldehyde
Terephthalaldehyde
Terephthalic aldehyde
1,4-Diformylbenzene
p-Benzenedicarboxaldehyde
4-Formylbenzaldehyde
p-Formylbenzaldehyde
Terephthaldialdehyde
1,4-Benzenedialdehyde
1,4-Benzenedicarbaldehyde
p-Phthaldialdehyde
p-Benzenedialdehyde
p-Diformylbenzene
NSC 13395
Terephthaldicarbaldehyde
1,4-Terephthaldicarbaldehyde
TPAL
Terephthal
Identifiers:
SMILES:
O=Cc1ccc(C=O)cc1
InChI:
InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
Key Properties
Boiling Point
246 °C
CAS Common Chemistry
Melting Point
117 °C
CAS Common Chemistry
Density
1.52 g/cm³
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 | |
| 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 |
| Molar Refractivity | 37.217000000000006 | RDKit |
