Back to Search
4-(Bromomethyl)-2′-Cyanobiphenyl
CAS: 114772-54-2 | C14H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114772-54-2
Molecular Formula:
C14H10BrN
Molecular Mass:
272.14 g/mol
Names and Synonyms:
4-(Bromomethyl)-2′-Cyanobiphenyl
[1,1′-Biphenyl]-2-carbonitrile, 4′-(bromomethyl)-
4′-(Bromomethyl)[1,1′-biphenyl]-2-carbonitrile
4-(Bromomethyl)-2′-cyanobiphenyl
4′-(Bromomethyl)-2-cyanobiphenyl
2-Cyano-4′-(bromomethyl)biphenyl
4-(2-Cyanophenyl)benzyl bromide
4′-Bromomethylbiphenyl-2-carbonitrile
2-(4-Bromomethylphenyl)benzonitrile
2′-(Cyano)biphenyl-4-ylmethyl bromide
4-Bromomethyl-2′-cyano-1,1′-biphenyl
2′-Cyano-4-(bromomethyl)-1,1′-biphenyl
2-(4′-Bromomethylphenyl)benzonitrile
4′-Bromomethyl-2-cyano-1,1′-biphenyl
Identifiers:
SMILES:
N#Cc1ccccc1-c1ccc(CBr)cc1
InChI:
InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
Key Properties
Melting Point
120-122 °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 | 272.14 g/mol | CAS Common Chemistry |
| 272.1449999999999 g/mol | RDKit | |
| 270.99966142 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1C=2C=CC(=CC2)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFFIEVAMVPCZNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | 4-(Bromomethyl)-2′-cyanobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.120180000000002 | RDKit |
| Molar Refractivity | 69.22400000000002 | RDKit |
