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Molecule
(Αs)-4-Bromo-Α-Methylbenzenemethanamine
CAS: 27298-97-1 · C8H10BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27298-97-1
- Molecular Formula
- C8H10BrN
- Molecular Mass
- 200.08 g/mol
Identifiers
CAS Registry Number
27298-97-1
SMILES
C[C@H](N)c1ccc(Br)cc1
InChI Key
SOZMSEPDYJGBEK-LURJTMIESA-N
InChI
InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
Names and Synonyms
- (Αs)-4-Bromo-Α-Methylbenzenemethanamine Common Name
- Benzenemethanamine, 4-bromo-α-methyl-, (αS)- Synonym
- Benzylamine, p-bromo-α-methyl-, (S)-(-)- Synonym
- Benzenemethanamine, 4-bromo-α-methyl-, (S)- Synonym
- (αS)-4-Bromo-α-methylbenzenemethanamine Synonym
- (-)-p-Bromo-α-phenethylamine Synonym
- S-(-)-α-Methyl-p-bromobenzylamine Synonym
- (-)-1-(4-Bromophenyl)ethylamine Synonym
- (S)-1-(4-Bromophenyl)ethylamine Synonym
- (-)-1-(p-Bromophenyl)ethylamine Synonym
- (S)-4-Bromo-α-methylbenzylamine Synonym
- (S)-(4-Bromophenyl)ethylamine Synonym
- (-)-(S)-1-(4-Bromophenyl)ethylamine Synonym
- [(1S)-1-(4-Bromophenyl)ethyl]amine Synonym
- [(S)-(-)-1-(4-Bromophenyl)ethyl]amine Synonym
- (S)-1-(4-Bromophenyl)ethanamine Synonym
- (1S)-1-(4-Bromophenyl)ethanamine Synonym
- (1S)-1-(4-Bromophenyl)ethan-1-amine Synonym
- (S)-1-(4-Bromophenyl)ethan-1-amine Synonym
- (1S)-1-(4-Bromophenyl)ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999998 g/mol | RDKit | |
| 200.079 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOZMSEPDYJGBEK-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 171.5-172.5 °C | CAS Common Chemistry |
| Name | (αS)-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 |
| 2.4688 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 46.74440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 198.99966142 g/mol | RDKit |
| Boiling Point | 60-62 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 200.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrN.
