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Molecule
(+)-1-(4-Chlorophenyl)Ethylamine
CAS: 27298-99-3 · C8H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27298-99-3
- Molecular Formula
- C8H10ClN
- Molecular Mass
- 155.63 g/mol
Identifiers
CAS Registry Number
27298-99-3
SMILES
C[C@@H](N)c1ccc(Cl)cc1
InChI Key
PINPOEWMCLFRRB-ZCFIWIBFSA-N
InChI
InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
Names and Synonyms
- (+)-1-(4-Chlorophenyl)Ethylamine Common Name
- Benzenemethanamine, 4-chloro-α-methyl-, (αR)- Synonym
- Benzylamine, p-chloro-α-methyl-, (R)-(+)- Synonym
- Benzenemethanamine, 4-chloro-α-methyl-, (R)- Synonym
- (αR)-4-Chloro-α-methylbenzenemethanamine Synonym
- (R)-1-(4-Chlorophenyl)ethylamine Synonym
- (R)-4-Chloro-α-methylbenzenemethanamine Synonym
- (+)-α-(p-Chlorophenyl)ethylamine Synonym
- (+)-1-(4-Chlorophenyl)ethylamine Synonym
- (1R)-1-(4-Chlorophenyl)ethanamine Synonym
- (R)-1-(4-Chlorophenyl)ethanamine Synonym
- (R)-(+)-1-(4-Chlorophenyl)ethylamine Synonym
- (R)-4-Chloro-α-methylbenzylamine Synonym
- (R)-(+)-4-Chloro-α-methylbenzylamine Synonym
- (R)-1-(4-Chlorophenyl)ethan-1-amine Synonym
- (R)-(+)-1-(4-Chlorophenyl)ethylamine Synonym
- (1R)-1-(4-Chlorophenyl)ethanamine Synonym
- (1R)-1-(4-Chlorophenyl)ethan-1-amine 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 | 1.11 g/cm³ | CAS Common Chemistry |
| 1.10688 g/cm3 @ 25.00 °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/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PINPOEWMCLFRRB-ZCFIWIBFSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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.
