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Molecule
5-Bromo-2-Iodobenzonitrile
CAS: 121554-10-7 · C7H3BrIN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121554-10-7
- Molecular Formula
- C7H3BrIN
- Molecular Mass
- 307.92 g/mol
Identifiers
CAS Registry Number
121554-10-7
SMILES
N#Cc1cc(Br)ccc1I
InChI Key
JIGKPMMZNMQXDL-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrIN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
Names and Synonyms
- 5-Bromo-2-Iodobenzonitrile Systematic Name
- Benzonitrile, 5-bromo-2-iodo- Synonym
- 5-Bromo-2-iodobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.92 g/mol | CAS Common Chemistry |
| 307.916 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrIN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JIGKPMMZNMQXDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-iodobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9253800000000005 | RDKit |
| 2.9254 | RDKit | |
| Molar Refractivity | 51.57400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.849359196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 307.92 g/mol. Edit any field — others recompute live.
