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Molecule
4-(Bromomethyl)-2′-Cyanobiphenyl
CAS: 114772-54-2 · C14H10BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114772-54-2
- Molecular Formula
- C14H10BrN
- Molecular Mass
- 272.14 g/mol
Identifiers
CAS Registry Number
114772-54-2
SMILES
N#Cc1ccccc1-c1ccc(CBr)cc1
InChI Key
LFFIEVAMVPCZNA-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Bromomethyl)-2′-Cyanobiphenyl Synonym
- [1,1′-Biphenyl]-2-carbonitrile, 4′-(bromomethyl)- Synonym
- 4′-(Bromomethyl)[1,1′-biphenyl]-2-carbonitrile Synonym
- 4-(Bromomethyl)-2′-cyanobiphenyl Synonym
- 4′-(Bromomethyl)-2-cyanobiphenyl Synonym
- 2-Cyano-4′-(bromomethyl)biphenyl Synonym
- 4-(2-Cyanophenyl)benzyl bromide Synonym
- 4′-Bromomethylbiphenyl-2-carbonitrile Synonym
- 2-(4-Bromomethylphenyl)benzonitrile Synonym
- 2′-(Cyano)biphenyl-4-ylmethyl bromide Synonym
- 4-Bromomethyl-2′-cyano-1,1′-biphenyl Synonym
- 2′-Cyano-4-(bromomethyl)-1,1′-biphenyl Synonym
- 2-(4′-Bromomethylphenyl)benzonitrile Synonym
- 4′-Bromomethyl-2-cyano-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.14 g/mol | CAS Common Chemistry |
| 272.1449999999999 g/mol | RDKit | |
| 272.145 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 |
| 4.1202 | RDKit | |
| Molar Refractivity | 69.22400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 270.99966142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 272.14 g/mol. Edit any field — others recompute live.
