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2,5-Xylidine
CAS: 95-78-3 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-78-3
Molecular Formula:
C8H11N
Molecular Weight:
121.183 g/mol
Names and Synonyms:
2,5-Xylidine
NSC 7639
2,5-Dimethylphenylamine
5-Amino-1,4-dimethylbenzene
2-Amino-1,4-xylene
3-Amino-1,4-dimethylbenzene
2,5-Dimethylaniline
p-Xylidine
1-Amino-2,5-dimethylbenzene
2,5-Dimethylbenzenamine
2,5-Xylidine
Benzenamine, 2,5-dimethyl-
Identifiers:
SMILES:
Cc1ccc(C)c(N)c1
InChI:
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.8856399999999998 | RDKit |
molecular_mass | 121.18 g/mol | Legacy Database |
density | 0.98 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/2,5-Xylidine None | Legacy Database |
cas-boiling-point | 214 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | NC1=CC(=CC=C1C)C None | Legacy Database |
cas-density | 0.9790 g/cm3 @ Temp: 21 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=VOWZNBNDMFLQGM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 15.5 °C None | Legacy Database |
cas-name | 2,5-Dimethylaniline None | Legacy Database |
wikipedia-name | 2,5-Xylidine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.32840000000001 | RDKit |