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2-Chloro-N,N-Dimethylbenzenamine
CAS: 698-01-1 | C8H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-01-1
Molecular Formula:
C8H10ClN
Molecular Mass:
155.63 g/mol
Names and Synonyms:
2-Chloro-N,N-Dimethylbenzenamine
Benzenamine, 2-chloro-N,N-dimethyl-
Aniline, o-chloro-N,N-dimethyl-
2-Chloro-N,N-dimethylbenzenamine
o-Chloro-N,N-dimethylaniline
2-Chloro-N,N-dimethylaniline
Identifiers:
SMILES:
CN(C)c1ccccc1Cl
InChI:
InChI=1S/C8H10ClN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3
Key Properties
Boiling Point
205 °C
CAS Common Chemistry
Melting Point
145 °C
CAS Common Chemistry
Density
1.11 g/cm³
CAS Common Chemistry
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 | 155.63 g/mol | CAS Common Chemistry |
| 155.62799999999996 g/mol | RDKit | |
| 155.050177 g/mol | RDKit | |
| 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 |
| LogP | 2.4060000000000006 | RDKit |
| Molar Refractivity | 45.779000000000025 | RDKit |
