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Molecule
2-Methoxybenzaldehyde
CAS: 135-02-4 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-02-4
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
135-02-4
SMILES
COc1ccccc1C=O
InChI Key
PKZJLOCLABXVMC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
Names and Synonyms
- 2-Methoxybenzaldehyde Synonym
- Benzaldehyde, 2-methoxy- Synonym
- o-Anisaldehyde Synonym
- Benzaldehyde, o-methoxy- Synonym
- 2-Methoxybenzaldehyde Synonym
- 6-Methoxybenzaldehyde Synonym
- o-Methoxybenzaldehyde Synonym
- 2-Anisaldehyde Synonym
- 2-Methoxybenzenecarboxaldehyde Synonym
- Salicylaldehyde methyl ether Synonym
- o-Formylanisole Synonym
- 2-Methoxyphenylformaldehyde Synonym
- NC 064 Synonym
- NSC 58960 Synonym
- 2-(Methyloxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0992 g/cm3 @ 50.8 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methoxybenzaldehyde | CAS Common Chemistry |
| Boiling Point | 243.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKZJLOCLABXVMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 2-Methoxybenzaldehyde | 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 | 26.3 Ų | RDKit |
| LogP | 1.5076999999999998 | RDKit |
| 1.5077 | RDKit | |
| Molar Refractivity | 38.38150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 136.15 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
