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5-Bromo-2-Hydroxybenzonitrile
CAS: 40530-18-5 | C7H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40530-18-5
Molecular Formula:
C7H4BrNO
Molecular Mass:
198.02 g/mol
Names and Synonyms:
5-Bromo-2-Hydroxybenzonitrile
Benzonitrile, 5-bromo-2-hydroxy-
5-Bromo-2-hydroxybenzonitrile
5-Bromosalicylonitrile
2-Hydroxy-5-bromobenzonitrile
4-Bromo-2-cyanophenol
Identifiers:
SMILES:
N#Cc1cc(Br)ccc1O
InChI:
InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
Key Properties
Melting Point
155-156 °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 | 198.02 g/mol | CAS Common Chemistry |
| 198.019 g/mol | RDKit | |
| 196.947625848 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H | CAS Common Chemistry |
| InChI Key | InChIKey=PVCONXMDUZOPJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-hydroxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | 2.02638 | RDKit |
| Molar Refractivity | 40.52180000000001 | RDKit |
