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4-Propoxy-1,2-Benzenediamine
CAS: 56190-17-1 | C9H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56190-17-1
Molecular Formula:
C9H14N2O
Molecular Mass:
166.22 g/mol
Names and Synonyms:
4-Propoxy-1,2-Benzenediamine
1,2-Benzenediamine, 4-propoxy-
4-Propoxy-1,2-benzenediamine
4-Propoxy-o-phenylenediamine
Identifiers:
SMILES:
CCCOc1ccc(N)c(N)c1
InChI:
InChI=1S/C9H14N2O/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.224 g/mol | RDKit | |
| 166.110613068 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C(N)=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUAOMJOZLSTWIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Propoxy-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.269999999999996 Ų | RDKit |
| LogP | 1.6398 | RDKit |
| Molar Refractivity | 51.05280000000002 | RDKit |
