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(Αr)-2,4-Dichloro-Α-Methylbenzenemethanamine
CAS: 133773-29-2 | C8H9Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133773-29-2
Molecular Formula:
C8H9Cl2N
Molecular Mass:
190.07 g/mol
Names and Synonyms:
(Αr)-2,4-Dichloro-Α-Methylbenzenemethanamine
Benzenemethanamine, 2,4-dichloro-α-methyl-, (αR)-
Benzenemethanamine, 2,4-dichloro-α-methyl-, (R)-
(αR)-2,4-Dichloro-α-methylbenzenemethanamine
(+)-1-(2,4-Dichlorophenyl)ethylamine
(R)-2,4-Dichloro-α-methylbenzylamine
[(R)-1-(2,4-Dichlorophenyl)ethyl]amine
(R)-1-(2,4-Dichlorophenyl)ethan-1-amine
(R)-1-(2,4-Dichlorophenyl)ethanamine
(1R)-1-(2,4-Dichlorophenyl)ethanamine
(1R)-1-(2,4-Dichlorophenyl)ethan-1-amine
Identifiers:
SMILES:
C[C@@H](N)c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.07 g/mol | CAS Common Chemistry |
| 190.07299999999998 g/mol | RDKit | |
| 189.011204648 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUVZHZAOWDHBOU-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | (αR)-2,4-Dichloro-α-methylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.0131000000000006 | RDKit |
| Molar Refractivity | 49.06440000000001 | RDKit |
