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Molecule
3-Bromobenzonitrile
CAS: 6952-59-6 · C7H4BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6952-59-6
- Molecular Formula
- C7H4BrN
- Molecular Mass
- 182.02 g/mol
Identifiers
CAS Registry Number
6952-59-6
SMILES
N#Cc1cccc(Br)c1
InChI Key
STXAVEHFKAXGOX-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
Names and Synonyms
- 3-Bromobenzonitrile Systematic Name
- Benzonitrile, 3-bromo- Synonym
- Benzonitrile, m-bromo- Synonym
- 3-Bromobenzonitrile Synonym
- m-Bromobenzonitrile Synonym
- 1-Bromo-3-cyanobenzene Synonym
- m-Bromobenzonitrile Synonym
- 3-Cyanophenyl bromide Synonym
- NSC 59731 Synonym
- 3-Cyano-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.02 g/mol | CAS Common Chemistry |
| 182.01999999999998 g/mol | RDKit | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=STXAVEHFKAXGOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5 °C | CAS Common Chemistry |
| Name | 3-Bromobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.32078 | RDKit |
| 2.3208 | RDKit | |
| Molar Refractivity | 38.857000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.952711228 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 = 182.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrN.
