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Molecule
3-Bromo-4-Fluorobenzonitrile
CAS: 79630-23-2 · C7H3BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79630-23-2
- Molecular Formula
- C7H3BrFN
- Molecular Mass
- 200.01 g/mol
Identifiers
CAS Registry Number
79630-23-2
SMILES
N#Cc1ccc(F)c(Br)c1
InChI Key
JKCYKISVUIVZCS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
Names and Synonyms
- 3-Bromo-4-Fluorobenzonitrile Systematic Name
- Benzonitrile, 3-bromo-4-fluoro- Synonym
- 3-Bromo-4-fluorobenzonitrile Synonym
- 4-Fluoro-3-bromobenzonitrile Synonym
- 4-Cyano-1-fluoro-2-bromobenzene 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=C(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JKCYKISVUIVZCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-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 | 2.459880000000001 | RDKit |
| 2.4599 | RDKit | |
| Molar Refractivity | 38.815000000000005 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
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 = 200.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrFN.
