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Molecule
2-Chloroaniline
CAS: 95-51-2 · C6H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-51-2
- Molecular Formula
- C6H6ClN
- Molecular Mass
- 127.57 g/mol
Identifiers
CAS Registry Number
95-51-2
SMILES
Nc1ccccc1Cl
InChI Key
AKCRQHGQIJBRMN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Names and Synonyms
- 2-Chloroaniline Synonym
- Benzenamine, 2-chloro- Synonym
- Aniline, o-chloro- Synonym
- 2-Chlorobenzenamine Synonym
- o-Chloroaniline Synonym
- Fast Yellow GC Base Synonym
- 2-Chloroaniline Synonym
- 1-Amino-2-chlorobenzene Synonym
- 2-Chlorophenylamine Synonym
- 2-Amino-1-chlorobenzene Synonym
- o-Aminochlorobenzene Synonym
- NSC 6183 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.57 g/mol | CAS Common Chemistry |
| 127.574 g/mol | RDKit | |
| 127.571 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2114 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 208.84 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AKCRQHGQIJBRMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 2-Chloroaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.9222 | RDKit |
| Molar Refractivity | 35.86440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.01887687199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 127.57 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClN.
