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2-Hydroxy-5-Nitrobenzyl Bromide
CAS: 772-33-8 | C7H6BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
772-33-8
Molecular Formula:
C7H6BrNO3
Molecular Mass:
232.03 g/mol
Names and Synonyms:
2-Hydroxy-5-Nitrobenzyl Bromide
Phenol, 2-(bromomethyl)-4-nitro-
o-Cresol, α-bromo-4-nitro-
2-(Bromomethyl)-4-nitrophenol
2-Hydroxy-5-nitrobenzyl bromide
Koshland reagent No. 1
Koshland reagent 1
Koshland reagent number 1
NSC 89704
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c(CBr)c1
InChI:
InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
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 | 232.03 g/mol | CAS Common Chemistry |
| 232.03299999999996 g/mol | RDKit | |
| 230.953105152 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFDPCYZHENQOBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxy-5-nitrobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 2.1952999999999996 | RDKit |
| Molar Refractivity | 47.39220000000002 | RDKit |
