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3-Nitrobenzyl Bromide
CAS: 3958-57-4 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3958-57-4
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
3-Nitrobenzyl Bromide
Benzene, 1-(bromomethyl)-3-nitro-
Toluene, α-bromo-m-nitro-
1-(Bromomethyl)-3-nitrobenzene
m-Nitrobenzyl bromide
α-Bromo-m-nitrotoluene
3-Nitrobenzyl bromide
m-Nitro-α-bromotoluene
α-Bromo-3-nitrotoluene
3-(Bromomethyl)nitrobenzene
m-(Bromomethyl)nitrobenzene
m-Nitrobenzyl bromide
3-(Bromomethyl)-1-nitrobenzene
NSC 66499
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(CBr)c1
InChI:
InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
Key Properties
Boiling Point
160-162 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
59.3 °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 | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| 214.958190532 g/mol | RDKit | |
| Boiling Point | 160-162 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LNWXALCHPJANMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.3 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.4897 | RDKit |
| Molar Refractivity | 45.72740000000002 | RDKit |
