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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 Weight:
134.134 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
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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 134.13 g/mol | Legacy Database |
density | 1.52 g/cm³ | Legacy Database |
cas-boiling-point | 246 °C None | Legacy Database |
cas-canonical-smile | O=CC1=CC=C(C=O)C=C1 None | Legacy Database |
cas-density | 1.519 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H None | Legacy Database |
cas-inchi-key | InChIKey=KUCOHFSKRZZVRO-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 117 °C None | Legacy Database |
cas-name | 1,4-Benzenedicarboxaldehyde None | Legacy Database |
LogP | 1.3115999999999999 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 134.134 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.036779432 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.217000000000006 | RDKit |