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Molecule
4-Chloro-N-Methylbenzenemethanamine
CAS: 104-11-0 · C8H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-11-0
- Molecular Formula
- C8H10ClN
- Molecular Mass
- 155.63 g/mol
Identifiers
CAS Registry Number
104-11-0
SMILES
CNCc1ccc(Cl)cc1
InChI Key
LMBUJNXYGGNSAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
Names and Synonyms
- 4-Chloro-N-Methylbenzenemethanamine Systematic Name
- Benzenemethanamine, 4-chloro-N-methyl- Synonym
- 4-Chloro-N-methylbenzenemethanamine Synonym
- p-Chloro-N-methylbenzylamine Synonym
- 4-Chloro-N-methylbenzylamine Synonym
- N-Methyl-p-chlorobenzylamine Synonym
- N-(p-Chlorobenzyl)-N-methylamine Synonym
- (4-Chlorobenzyl)methylamine Synonym
- N-Methyl-4-chlorobenzylamine Synonym
- NSC 39968 Synonym
- N-Methyl-N-(4-chlorobenzyl)amine Synonym
- N-(4-Chlorobenzyl)-N-methylamine Synonym
- 4-Chlorobenzyl-N-methylamine Synonym
- 1-(4-Chlorophenyl)-N-methylmethanamine Synonym
- [(4-Chlorophenyl)methyl](methyl)amine Synonym
- Benzylamine, p-chloro-N-methyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.63 g/mol | CAS Common Chemistry |
| 155.628 g/mol | RDKit | |
| 155.625 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMBUJNXYGGNSAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-N-methylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.0594 | RDKit |
| 2.26 | chempirical lib | |
| Molar Refractivity | 44.21570000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 155.050177 g/mol | RDKit |
| Boiling Point | 120-123 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClN.
