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Molecule
1-(4-Chlorophenyl)Ethylamine
CAS: 6299-02-1 · C8H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6299-02-1
- Molecular Formula
- C8H10ClN
- Molecular Mass
- 155.63 g/mol
Identifiers
CAS Registry Number
6299-02-1
SMILES
CC(N)c1ccc(Cl)cc1
InChI Key
PINPOEWMCLFRRB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3
Names and Synonyms
- 1-(4-Chlorophenyl)Ethylamine Systematic Name
- Benzenemethanamine, 4-chloro-α-methyl- Synonym
- Benzylamine, p-chloro-α-methyl- Synonym
- 4-Chloro-α-methylbenzenemethanamine Synonym
- p-Chloro-α-methylbenzylamine Synonym
- 4-Chloro-α-methylbenzylamine Synonym
- 1-(4-Chlorophenyl)ethylamine Synonym
- 1-(p-Chlorophenyl)ethylamine Synonym
- (±)-4-Chloro-α-methylbenzenemethanamine Synonym
- (±)-α-(p-Chlorophenyl)ethylamine Synonym
- (±)-1-(4-Chlorophenyl)ethylamine Synonym
- α-(p-Chlorophenyl)ethylamine Synonym
- α-Methyl-4-chlorobenzenemethanamine Synonym
- NSC 42452 Synonym
- 1-(4-Chlorophenyl)ethanamine Synonym
- (RS)-1-(p-chlorophenyl)ethylamine 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 | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1178 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PINPOEWMCLFRRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)ethylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3597 | RDKit |
| 2.26 | chempirical lib | |
| Molar Refractivity | 44.054400000000015 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 | 105 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClN.
