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Molecule
Methyl 4-Formylbenzoate
CAS: 1571-08-0 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1571-08-0
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
1571-08-0
SMILES
COC(=O)c1ccc(C=O)cc1
InChI Key
FEIOASZZURHTHB-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
Names and Synonyms
- Methyl 4-Formylbenzoate Synonym
- Benzoic acid, 4-formyl-, methyl ester Synonym
- Terephthalaldehydic acid, methyl ester Synonym
- Methyl p-formylbenzoate Synonym
- p-Formylbenzoic acid methyl ester Synonym
- Methyl 4-formylbenzoate Synonym
- 4-(Methoxycarbonyl)benzaldehyde Synonym
- 4-Carbomethoxybenzaldehyde Synonym
- Methyl benzaldehyde-4-carboxylate Synonym
- 4-Carboxybenzaldehyde methyl ester Synonym
- p-Carbomethoxybenzaldehyde Synonym
- p-(Methoxycarbonyl)benzaldehyde Synonym
- Methyl terephthalaldehydate Synonym
- 4-Formylbenzoic acid methyl ester Synonym
- Para(methoxycarbonyl)benzaldehyde Synonym
- 4-Formylbenzoic methyl ester Synonym
- NSC 28459 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.2856999999999998 | RDKit |
| 1.2857 | RDKit | |
| Molar Refractivity | 43.16900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
| Boiling Point | 135 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
