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3-Bromobenzonitrile
CAS: 6952-59-6 | C7H4BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6952-59-6
Molecular Formula:
C7H4BrN
Molecular Mass:
182.02 g/mol
Names and Synonyms:
3-Bromobenzonitrile
Benzonitrile, 3-bromo-
Benzonitrile, m-bromo-
3-Bromobenzonitrile
m-Bromobenzonitrile
1-Bromo-3-cyanobenzene
m-Bromobenzonitrile
3-Cyanophenyl bromide
NSC 59731
3-Cyano-1-bromobenzene
Identifiers:
SMILES:
N#Cc1cccc(Br)c1
InChI:
InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
39.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.02 g/mol | CAS Common Chemistry |
| 182.01999999999998 g/mol | RDKit | |
| 180.952711228 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 |
| Molar Refractivity | 38.857000000000006 | RDKit |
