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Molecule
5-Bromo-2-Hydroxybenzonitrile
CAS: 40530-18-5 · C7H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40530-18-5
- Molecular Formula
- C7H4BrNO
- Molecular Mass
- 198.02 g/mol
Identifiers
CAS Registry Number
40530-18-5
SMILES
N#Cc1cc(Br)ccc1O
InChI Key
PVCONXMDUZOPJH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
Names and Synonyms
- 5-Bromo-2-Hydroxybenzonitrile Systematic Name
- Benzonitrile, 5-bromo-2-hydroxy- Synonym
- 5-Bromo-2-hydroxybenzonitrile Synonym
- 5-Bromosalicylonitrile Synonym
- 2-Hydroxy-5-bromobenzonitrile Synonym
- 4-Bromo-2-cyanophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.02 g/mol | CAS Common Chemistry |
| 198.019 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 |
| 44.02 Ų | RDKit | |
| LogP | 2.02638 | RDKit |
| 2.0264 | RDKit | |
| Molar Refractivity | 40.52180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.947625848 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
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MW = 198.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO.
