Molecule
4-Bromobenzonitrile
CAS: 623-00-7 · C7H4BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-00-7
- Molecular Formula
- C7H4BrN
- Molecular Mass
- 182.02 g/mol
Identifiers
CAS Registry Number
623-00-7
SMILES
N#Cc1ccc(Br)cc1
InChI Key
HQSCPPCMBMFJJN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Names and Synonyms
- 4-Bromobenzonitrile Synonym
- Benzonitrile, 4-bromo- Synonym
- Benzonitrile, p-bromo- Synonym
- 4-Bromobenzonitrile Synonym
- p-Bromobenzonitrile Synonym
- 1-Bromo-4-cyanobenzene Synonym
- p-Cyanophenyl bromide Synonym
- p-Bromocyanobenzene Synonym
- 4-Bromocyanobenzene Synonym
- 4-Cyanophenyl bromide Synonym
- p-Cyanobromobenzene Synonym
- NSC 3978 Synonym
- 4-Cyanobromobenzene Synonym
- 4-Bromophenylcarbonitrile Synonym
- 4-Bromophenyl cyanide Synonym
- 4-Cyano-1-bromobenzene Synonym
- 1-Bromo-4-benzonitrile Synonym
- 1-Cyano-4-bromobenzene Synonym
- 4-Bromobenzenitrile 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 | 236 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=HQSCPPCMBMFJJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4-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
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| 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.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C7H4BrN.
