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(Αr)-4-Bromo-Α-Methylbenzenemethanamine
CAS: 45791-36-4 | C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
45791-36-4
Molecular Formula:
C8H10BrN
Molecular Mass:
200.08 g/mol
Names and Synonyms:
(Αr)-4-Bromo-Α-Methylbenzenemethanamine
Benzenemethanamine, 4-bromo-α-methyl-, (αR)-
Benzenemethanamine, 4-bromo-α-methyl-, (R)-
(αR)-4-Bromo-α-methylbenzenemethanamine
(R)-(+)-α-Methyl-p-bromobenzylamine
(+)-1-p-Bromophenylethylamine
(+)-1-(4-Bromophenyl)ethylamine
(R)-1-(4-Bromophenyl)ethylamine
(R)-α-Methyl-p-bromobenzylamine
(R)-4-Bromo-α-methylbenzylamine
(+)-(R)-1-(4-Bromophenyl)ethylamine
(1R)-1-(4-Bromophenyl)ethanamine
(R)-1-(4-Bromophenyl)ethanamine
[(R)-(+)-1-(4-Bromophenyl)ethyl]amine
(1R)-1-(4-Bromophenyl)ethanamine
(1R)-1-(4-Bromophenyl)ethan-1-amine
Identifiers:
SMILES:
C[C@@H](N)c1ccc(Br)cc1
InChI:
InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
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 | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999998 g/mol | RDKit | |
| 198.99966142 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOZMSEPDYJGBEK-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | (αR)-4-Bromo-α-methylbenzenemethanamine | 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 | 2.4688000000000008 | RDKit |
| Molar Refractivity | 46.74440000000001 | RDKit |
