Back to Search
Molecule
2-(Bromomethyl)-3-Chlorobenzonitrile
CAS: 77533-18-7 · C8H5BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77533-18-7
- Molecular Formula
- C8H5BrClN
- Molecular Mass
- 230.49 g/mol
Identifiers
CAS Registry Number
77533-18-7
SMILES
N#Cc1cccc(Cl)c1CBr
InChI Key
ZZBRTAXRIKBTMY-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrClN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2
Names and Synonyms
- 2-(Bromomethyl)-3-Chlorobenzonitrile Synonym
- Benzonitrile, 2-(bromomethyl)-3-chloro- Synonym
- 2-(Bromomethyl)-3-chlorobenzonitrile Synonym
- 2-Chloro-6-cyanobenzyl bromide Synonym
- 2-Bromomethyl-3-chlorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.49 g/mol | CAS Common Chemistry |
| 230.49199999999996 g/mol | RDKit | |
| 230.492 g/mol | RDKit | |
| 230.489 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC=C(Cl)C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrClN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZBRTAXRIKBTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-3-chlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.106580000000001 | RDKit |
| 3.1066 | RDKit | |
| Molar Refractivity | 48.79800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 228.92938894 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
Convert
Quick conversion
MW = 230.49 g/mol. Edit any field — others recompute live.
