Back to Search
Molecule
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
Identifiers
CAS Registry Number
772-33-8
SMILES
O=[N+]([O-])c1ccc(O)c(CBr)c1
InChI Key
KFDPCYZHENQOBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
Names and Synonyms
- 2-Hydroxy-5-Nitrobenzyl Bromide Synonym
- Phenol, 2-(bromomethyl)-4-nitro- Synonym
- o-Cresol, α-bromo-4-nitro- Synonym
- 2-(Bromomethyl)-4-nitrophenol Synonym
- 2-Hydroxy-5-nitrobenzyl bromide Synonym
- Koshland reagent No. 1 Synonym
- Koshland reagent 1 Synonym
- Koshland reagent number 1 Synonym
- NSC 89704 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.03 g/mol | CAS Common Chemistry |
| 232.03299999999996 g/mol | RDKit | |
| 232.033 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.1952999999999996 | RDKit |
| 2.1953 | RDKit | |
| Molar Refractivity | 47.39220000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 230.953105152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 232.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO3.
Benzene, 1-bromo-3-methoxy-5-nitro-
CAS 16618-67-0
4-Bromo-1-Methoxy-2-Nitrobenzene
CAS 33696-00-3
4-Bromo-3,5-Dihydroxybenzamide
CAS 13429-12-4
Benzene, 2-bromo-1-methoxy-4-nitro-
CAS 5197-28-4
1-Bromo-4-Methoxy-2-Nitrobenzene
CAS 5344-78-5
3-Pyridinecarboxylic acid, 5-bromo-2-methoxy-
CAS 54916-66-4
