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Molecule
2-Bromoaniline
CAS: 615-36-1 · C6H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-36-1
- Molecular Formula
- C6H6BrN
- Molecular Mass
- 172.03 g/mol
Identifiers
CAS Registry Number
615-36-1
SMILES
Nc1ccccc1Br
InChI Key
AOPBDRUWRLBSDB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Names and Synonyms
- 2-Bromoaniline Systematic Name
- Benzenamine, 2-bromo- Synonym
- Aniline, o-bromo- Synonym
- 2-Bromobenzenamine Synonym
- o-Aminobromobenzene Synonym
- o-Bromoaniline Synonym
- 2-Bromoaniline Synonym
- 2-Amino-1-bromobenzene Synonym
- NSC 7086 Synonym
- 2-Bromophenylamine Synonym
- 2-Aminobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.03 g/mol | CAS Common Chemistry |
| 172.02499999999998 g/mol | RDKit | |
| 172.025 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.968361292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 172.03 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BrN.
