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Molecule
4-Bromo-1,2-Benzenediamine
CAS: 1575-37-7 · C6H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1575-37-7
- Molecular Formula
- C6H7BrN2
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
1575-37-7
SMILES
Nc1ccc(Br)cc1N
InChI Key
WIHHVKUARKTSBU-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
Names and Synonyms
- 4-Bromo-1,2-Benzenediamine Synonym
- 1,2-Benzenediamine, 4-bromo- Synonym
- o-Phenylenediamine, 4-bromo- Synonym
- 4-Bromo-1,2-benzenediamine Synonym
- 3,4-Diaminobromobenzene Synonym
- 4-Bromo-1,2-phenylenediamine Synonym
- p-Bromo-o-phenylenediamine Synonym
- 4-Bromo-o-phenylenediamine Synonym
- 4-Bromo-1,2-diaminobenzene Synonym
- 5-Bromo-o-phenylenediamine Synonym
- 4-Bromo-1,3-phenylenediamine Synonym
- 1,2-Diamino-4-bromobenzene Synonym
- NSC 285110 Synonym
- 2-Amino-4-bromoaniline Synonym
- 4-Bromophenyldiamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.04000000000002 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WIHHVKUARKTSBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 4-Bromo-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.6135 | RDKit |
| Molar Refractivity | 42.9668 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.979260324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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60
40
20
0 ppm
| 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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MW = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7BrN2.
