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4-Bromo-1,2-Benzenediamine
CAS: 1575-37-7 | C6H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1575-37-7
Molecular Formula:
C6H7BrN2
Molecular Mass:
187.04 g/mol
Names and Synonyms:
4-Bromo-1,2-Benzenediamine
1,2-Benzenediamine, 4-bromo-
o-Phenylenediamine, 4-bromo-
4-Bromo-1,2-benzenediamine
3,4-Diaminobromobenzene
4-Bromo-1,2-phenylenediamine
p-Bromo-o-phenylenediamine
4-Bromo-o-phenylenediamine
4-Bromo-1,2-diaminobenzene
5-Bromo-o-phenylenediamine
4-Bromo-1,3-phenylenediamine
1,2-Diamino-4-bromobenzene
NSC 285110
2-Amino-4-bromoaniline
4-Bromophenyldiamine
Identifiers:
SMILES:
Nc1ccc(Br)cc1N
InChI:
InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
Key Properties
Melting Point
61-62 °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 | 187.04 g/mol | CAS Common Chemistry |
| 187.04000000000002 g/mol | RDKit | |
| 185.979260324 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 | RDKit |
