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Molecule
2-Bromo-5-Fluorobenzonitrile
CAS: 57381-39-2 · C7H3BrFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57381-39-2
- Molecular Formula
- C7H3BrFN
- Molecular Mass
- 200.01 g/mol
Identifiers
CAS Registry Number
57381-39-2
SMILES
N#Cc1cc(F)ccc1Br
InChI Key
MDHNVHCZDCSTMS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
Names and Synonyms
- 2-Bromo-5-Fluorobenzonitrile Systematic Name
- Benzonitrile, 2-bromo-5-fluoro- Synonym
- 2-Bromo-5-fluorobenzonitrile Synonym
- 1-Bromo-2-cyano-4-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.01 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(F)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MDHNVHCZDCSTMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-fluorobenzonitrile | 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 | 2.45988 | RDKit |
| 2.4599 | RDKit | |
| Molar Refractivity | 38.81500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.943289416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 200.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrFN.
