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1-Bromo-3-Nitrobenzene
CAS: 585-79-5 | C6H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-79-5
Molecular Formula:
C6H4BrNO2
Molecular Mass:
202.01 g/mol
Names and Synonyms:
1-Bromo-3-Nitrobenzene
Benzene, 1-bromo-3-nitro-
1-Bromo-3-nitrobenzene
m-Bromonitrobenzene
3-Nitrobromobenzene
m-Nitrobromobenzene
3-Bromonitrobenzene
m-Nitrophenyl bromide
NSC 7084
3-Bromo-1-nitrobenzene
3-Nitro-1-bromobenzene
3-Nitrophenyl bromide
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(Br)c1
InChI:
InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Key Properties
Boiling Point
256 °C
CAS Common Chemistry
Melting Point
56 °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 | 202.01 g/mol | CAS Common Chemistry |
| 202.00699999999998 g/mol | RDKit | |
| 200.942540468 g/mol | RDKit | |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FWIROFMBWVMWLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.3573000000000004 | RDKit |
| Molar Refractivity | 40.79640000000001 | RDKit |
