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Molecule
P-Xylylenediamine
CAS: 539-48-0 · C8H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 539-48-0
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
539-48-0
SMILES
NCc1ccc(CN)cc1
InChI Key
ISKQADXMHQSTHK-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2
Names and Synonyms
- P-Xylylenediamine Synonym
- 1,4-Benzenedimethanamine Synonym
- p-Xylene-α,α′-diamine Synonym
- p-Xylylenediamine Synonym
- 4-Aminomethylbenzylamine Synonym
- 1,4-Xylylenediamine Synonym
- p-Bis(aminomethyl)benzene Synonym
- 1,4-Bis(aminomethyl)benzene Synonym
- p-Phenylenedi(methylamine) Synonym
- α,α′-Diamino-p-xylene Synonym
- Euredur 14 Synonym
- p-Aminomethylbenzylamine Synonym
- Shoamine P Synonym
- PXDA Synonym
- 1,4-Phenylenedimethanamine Synonym
- p-Xylene diamine Synonym
- [4-(Aminomethyl)phenyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | NCC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISKQADXMHQSTHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | p-Xylylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.6039999999999998 | RDKit |
| 0.604 | RDKit | |
| Molar Refractivity | 42.224800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
| Boiling Point | 111 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
