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Molecule
2-Methylbenzylamine
CAS: 89-93-0 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-93-0
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
89-93-0
SMILES
Cc1ccccc1CN
InChI Key
CJAAPVQEZPAQNI-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3
Names and Synonyms
- 2-Methylbenzylamine Systematic Name
- Benzenemethanamine, 2-methyl- Synonym
- Benzylamine, o-methyl- Synonym
- 2-Methylbenzenemethanamine Synonym
- o-Methylbenzylamine Synonym
- 2-Methylbenzylamine Synonym
- o-Xylylamine Synonym
- ((2-Methylphenyl)methyl)amine Synonym
- NSC 30466 Synonym
- (2-Methylphenyl)methanamine Synonym
- o-Tolylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.183 g/mol | RDKit | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | NCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJAAPVQEZPAQNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | 2-Methylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.4537200000000001 | RDKit |
| 1.4537 | RDKit | |
| Molar Refractivity | 39.0704 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 121.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
