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Molecule
3-Bromoaniline
CAS: 591-19-5 · C6H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-19-5
- Molecular Formula
- C6H6BrN
- Molecular Mass
- 172.03 g/mol
Identifiers
CAS Registry Number
591-19-5
SMILES
Nc1cccc(Br)c1
InChI Key
DHYHYLGCQVVLOQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
Names and Synonyms
- 3-Bromoaniline Synonym
- Benzenamine, 3-bromo- Synonym
- Aniline, m-bromo- Synonym
- 3-Bromobenzenamine Synonym
- m-Aminobromobenzene Synonym
- m-Bromoaniline Synonym
- 3-Bromoaniline Synonym
- 1-Amino-3-bromobenzene Synonym
- 3-Amino-1-bromobenzene Synonym
- m-Aminobromobenzene Synonym
- m-Bromoaniline Synonym
- (m-Bromophenyl)amine Synonym
- (3-Bromophenyl)amine Synonym
- NSC 10298 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.03 g/mol | CAS Common Chemistry |
| 172.025 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.58 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 251 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DHYHYLGCQVVLOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.5 °C | CAS Common Chemistry |
| Name | 3-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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 172.03 g/mol; density = 1.580 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BrN.
