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Molecule
2-Chloro-N,N-Dimethylbenzenamine
CAS: 698-01-1 · C8H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-01-1
- Molecular Formula
- C8H10ClN
- Molecular Mass
- 155.63 g/mol
Identifiers
CAS Registry Number
698-01-1
SMILES
CN(C)c1ccccc1Cl
InChI Key
QDCPXCIPVQJVDD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3
Names and Synonyms
- 2-Chloro-N,N-Dimethylbenzenamine Systematic Name
- Benzenamine, 2-chloro-N,N-dimethyl- Synonym
- Aniline, o-chloro-N,N-dimethyl- Synonym
- 2-Chloro-N,N-dimethylbenzenamine Synonym
- o-Chloro-N,N-dimethylaniline Synonym
- 2-Chloro-N,N-dimethylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.63 g/mol | CAS Common Chemistry |
| 155.62799999999996 g/mol | RDKit | |
| 155.628 g/mol | RDKit | |
| 155.625 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1067 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QDCPXCIPVQJVDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 2-Chloro-N,N-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.4060000000000006 | RDKit |
| 2.406 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 45.779000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 155.050177 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
160
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120
100
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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 = 155.63 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClN.
