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2-Bromoaniline
CAS: 615-36-1 | C6H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-36-1
Molecular Formula:
C6H6BrN
Molecular Mass:
172.03 g/mol
Names and Synonyms:
2-Bromoaniline
Benzenamine, 2-bromo-
Aniline, o-bromo-
2-Bromobenzenamine
o-Aminobromobenzene
o-Bromoaniline
2-Bromoaniline
2-Amino-1-bromobenzene
NSC 7086
2-Bromophenylamine
2-Aminobromobenzene
Identifiers:
SMILES:
Nc1ccccc1Br
InChI:
InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Key Properties
Boiling Point
229 °C
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
1.52 g/cm³
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 | 172.03 g/mol | CAS Common Chemistry |
| 172.02499999999998 g/mol | RDKit | |
| 170.968361292 g/mol | RDKit | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.52 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AOPBDRUWRLBSDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 2-Bromoaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0313 | RDKit |
| Molar Refractivity | 38.5544 | RDKit |
