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Methyl 4-Formylbenzoate
CAS: 1571-08-0 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1571-08-0
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
Methyl 4-Formylbenzoate
Benzoic acid, 4-formyl-, methyl ester
Terephthalaldehydic acid, methyl ester
Methyl p-formylbenzoate
p-Formylbenzoic acid methyl ester
Methyl 4-formylbenzoate
4-(Methoxycarbonyl)benzaldehyde
4-Carbomethoxybenzaldehyde
Methyl benzaldehyde-4-carboxylate
4-Carboxybenzaldehyde methyl ester
p-Carbomethoxybenzaldehyde
p-(Methoxycarbonyl)benzaldehyde
Methyl terephthalaldehydate
4-Formylbenzoic acid methyl ester
Para(methoxycarbonyl)benzaldehyde
4-Formylbenzoic methyl ester
NSC 28459
Identifiers:
SMILES:
COC(=O)c1ccc(C=O)cc1
InChI:
InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
Key Properties
Boiling Point
135 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
62-63 °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 | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FEIOASZZURHTHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | Methyl 4-formylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.2856999999999998 | RDKit |
| Molar Refractivity | 43.16900000000002 | RDKit |
