Back to Search
Aminophen
CAS: 62-53-3 | C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62-53-3
Molecular Formula:
C6H7N
Molecular Weight:
93.12899999999999 g/mol
Names and Synonyms:
Aminophen
Aniline
Benzenamine
Aniline
C.I. 76000
Benzene, amino-
Blue Oil
Phenylamine
Anyvim
Aminobenzene
NCI 176889
Identifiers:
SMILES:
Nc1ccccc1
InChI:
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 93.13 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Aniline None | Legacy Database |
| cas-boiling-point | 184.1 °C None | Legacy Database |
| cas-canonical-smile | NC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0217 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6.0 °C None | Legacy Database |
| cas-name | Aniline None | Legacy Database |
| wikipedia-name | Aniline None | Legacy Database |
| LogP | 1.2688000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 93.12899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.8544 | RDKit |
