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2-Nitrobenzyl Bromide
CAS: 3958-60-9 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3958-60-9
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
2-Nitrobenzyl Bromide
Benzene, 1-(bromomethyl)-2-nitro-
Toluene, α-bromo-o-nitro-
1-(Bromomethyl)-2-nitrobenzene
o-Nitrobenzyl bromide
2-Nitrobenzyl bromide
α-Bromo-o-nitrotoluene
o-(Bromomethyl)nitrobenzene
NSC 95415
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1CBr
InChI:
InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
Key Properties
Melting Point
42 °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 |
| 216.03399999999996 g/mol | RDKit | |
| 214.958190532 g/mol | RDKit | |
| 216.034 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HXBMIQJOSHZCFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 2.489700000000001 | RDKit |
| 2.4897 | RDKit | |
| 1.24 | chempirical lib | |
| Molar Refractivity | 45.72740000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
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