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3,5-Xylidine
CAS: 108-69-0 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-69-0
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999999 g/mol
Names and Synonyms:
3,5-Xylidine
3,5-Dimethyl-N-phenylamine
NSC 26880
3,5-Dimethyl-1-aminobenzene
3,5-Dimethylphenylamine
3,5-Xylylamine
5-Amino-1,3-xylene
5-Amino-1,3-dimethylbenzene
3,5-Dimethylaniline
3,5-Dimethylbenzenamine
3,5-Xylidine
Benzenamine, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)cc(N)c1
InChI:
InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999999 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8856399999999998 | RDKit |
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3,5-Xylidine None | Legacy Database |
| cas-boiling-point | 220.5 °C None | Legacy Database |
| cas-canonical-smile | NC=1C=C(C=C(C1)C)C None | Legacy Database |
| cas-density | 0.9706 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MKARNSWMMBGSHX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 9.8 °C None | Legacy Database |
| cas-name | 3,5-Dimethylaniline None | Legacy Database |
| wikipedia-name | 3,5-Xylidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.32840000000001 | RDKit |
