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(3-Bromophenyl)Acetonitrile
CAS: 31938-07-5 | C8H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31938-07-5
Molecular Formula:
C8H6BrN
Molecular Mass:
196.05 g/mol
Names and Synonyms:
(3-Bromophenyl)Acetonitrile
Benzeneacetonitrile, 3-bromo-
Acetonitrile, (m-bromophenyl)-
3-Bromobenzeneacetonitrile
m-Bromobenzyl cyanide
(3-Bromophenyl)acetonitrile
3-Bromobenzyl cyanide
1-Bromo-3-cyanomethylbenzene
3-Bromobenzylnitrile
2-(3-Bromophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccc(Br)c1
InChI:
InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
Key Properties
Boiling Point
135-138 °C @ Press: 8 Torr
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 | 196.05 g/mol | CAS Common Chemistry |
| 196.04699999999997 g/mol | RDKit | |
| 194.968361292 g/mol | RDKit | |
| Boiling Point | 135-138 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UUZYFBXKWIQKTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Bromophenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.515180000000001 | RDKit |
| Molar Refractivity | 43.45900000000001 | RDKit |
