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2,3-Xylidine
CAS: 87-59-2 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-59-2
Molecular Formula:
C8H11N
Molecular Weight:
121.183 g/mol
Names and Synonyms:
2,3-Xylidine
2,3-Dimethylphenylamine
3-Amino-o-xylene
2,3-Xylylamine
o-Xylidine
2,3-Dimethylaniline
2,3-Dimethylbenzenamine
2,3-Xylidine
Benzenamine, 2,3-dimethyl-
Identifiers:
SMILES:
Cc1cccc(N)c1C
InChI:
InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,3-Xylidine None | Legacy Database |
| cas-boiling-point | 221.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | NC1=CC=CC(=C1C)C None | Legacy Database |
| cas-density | 0.9931 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VVAKEQGKZNKUSU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-15 °C None | Legacy Database |
| cas-name | 2,3-Dimethylaniline None | Legacy Database |
| wikipedia-name | 2,3-Xylidine None | Legacy Database |
| LogP | 1.88564 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.183 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.32840000000001 | RDKit |
