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4-Bromobenzenemethanamine
CAS: 3959-07-7 | C7H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3959-07-7
Molecular Formula:
C7H8BrN
Molecular Mass:
186.05 g/mol
Names and Synonyms:
4-Bromobenzenemethanamine
Benzenemethanamine, 4-bromo-
Benzylamine, p-bromo-
4-Bromobenzenemethanamine
4-Bromobenzylamine
p-Bromobenzylamine
p-Bromobenzenemethanamine
(4-Bromophenyl)methanamine
1-(4-Bromophenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(Br)cc1
InChI:
InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
Key Properties
Boiling Point
250 °C
CAS Common Chemistry
Melting Point
20 °C
CAS Common Chemistry
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 | 186.05 g/mol | CAS Common Chemistry |
| 186.052 g/mol | RDKit | |
| 184.984011356 g/mol | RDKit | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XRNVSPDQTPVECU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | 4-Bromobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.9078 | RDKit |
| Molar Refractivity | 42.03340000000001 | RDKit |
