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Molecule
2-Methoxybenzylamine
CAS: 6850-57-3 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6850-57-3
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
6850-57-3
SMILES
COc1ccccc1CN
InChI Key
PXJACNDVRNAFHD-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3
Names and Synonyms
- 2-Methoxybenzylamine Systematic Name
- Benzenemethanamine, 2-methoxy- Synonym
- Benzylamine, o-methoxy- Synonym
- 2-Methoxybenzenemethanamine Synonym
- o-Methoxybenzylamine Synonym
- 2-Methoxybenzylamine Synonym
- o-Methoxybenzenemethanamine Synonym
- (o-Anisylmethyl)amine Synonym
- 2-Methoxyphenylmethylamine Synonym
- (2-Methoxyphenyl)methanamine Synonym
- 1-[2-(Methyloxy)phenyl]methanamine Synonym
- 1-(2-Methoxyphenyl)methanamine Synonym
- 2-(Aminomethyl)anisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18199999999996 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXJACNDVRNAFHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 2-Methoxybenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.1539 | RDKit |
| Molar Refractivity | 40.88540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
