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Molecule
O-Toluidine
CAS: 95-53-4 · C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-53-4
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
95-53-4
SMILES
Cc1ccccc1N
InChI Key
RNVCVTLRINQCPJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
Names and Synonyms
- O-Toluidine Common Name
- o-Methylaniline Synonym
- Benzenamine, 2-methyl- Synonym
- o-Toluidine Synonym
- 2-Methylbenzenamine Synonym
- 2-Aminotoluene Synonym
- o-Methylbenzenamine Synonym
- 2-Methyl-1-aminobenzene Synonym
- 2-Toluidine Synonym
- 2-Methylaniline Synonym
- o-Tolylamine Synonym
- 1-Amino-2-methylbenzene Synonym
- o-Aminotoluene Synonym
- 2-Amino-1-methylbenzene Synonym
- 2-Methylphenylamine Synonym
- 2-Tolylamine Synonym
- NSC 15348 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.156 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.008 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Toluidine | CAS Common Chemistry |
| Boiling Point | 200.3 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNVCVTLRINQCPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.3 °C | CAS Common Chemistry |
| Name | o-Toluidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.57722 | RDKit |
| 1.5772 | RDKit | |
| Molar Refractivity | 35.59139999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 107.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 107.16 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
