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P-Xylylenediamine
CAS: 539-48-0 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
539-48-0
Molecular Formula:
C8H12N2
Molecular Weight:
136.198 g/mol
Names and Synonyms:
P-Xylylenediamine
1,4-Benzenedimethanamine
p-Xylene-α,α′-diamine
p-Xylylenediamine
4-Aminomethylbenzylamine
1,4-Xylylenediamine
p-Bis(aminomethyl)benzene
1,4-Bis(aminomethyl)benzene
p-Phenylenedi(methylamine)
α,α′-Diamino-p-xylene
Euredur 14
p-Aminomethylbenzylamine
Shoamine P
PXDA
1,4-Phenylenedimethanamine
p-Xylene diamine
[4-(Aminomethyl)phenyl]methanamine
Identifiers:
SMILES:
NCc1ccc(CN)cc1
InChI:
InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2
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 | 136.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6039999999999998 | RDKit |
| molecular_mass | 136.20 g/mol | Legacy Database |
| cas-boiling-point | 111 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | NCC1=CC=C(C=C1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ISKQADXMHQSTHK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 63 °C None | Legacy Database |
| cas-name | p-Xylylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.224800000000016 | RDKit |
