Back to Search
Molecule
Aniline
CAS: 62-53-3 · C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62-53-3
- Molecular Formula
- C6H7N
- Molecular Mass
- 93.13 g/mol
Identifiers
CAS Registry Number
62-53-3
SMILES
Nc1ccccc1
InChI Key
PAYRUJLWNCNPSJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
Names and Synonyms
- Aniline Synonym
- Benzenamine Synonym
- Aniline Synonym
- C.I. 76000 Synonym
- Aminophen Synonym
- Benzene, amino- Synonym
- Blue Oil Synonym
- Phenylamine Synonym
- Anyvim Synonym
- Aminobenzene Synonym
- NCI 176889 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.13 g/mol | CAS Common Chemistry |
| 93.12899999999999 g/mol | RDKit | |
| 93.129 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0217 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aniline | CAS Common Chemistry |
| Boiling Point | 184.1 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6.0 °C | CAS Common Chemistry |
| Name | Aniline | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.2688000000000001 | RDKit |
| 1.2688 | RDKit | |
| Molar Refractivity | 30.8544 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 93.057849224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 93.13 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N.
