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Molecule
(3-Bromophenyl)Acetonitrile
CAS: 31938-07-5 · C8H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31938-07-5
- Molecular Formula
- C8H6BrN
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
31938-07-5
SMILES
N#CCc1cccc(Br)c1
InChI Key
UUZYFBXKWIQKTF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
Names and Synonyms
- (3-Bromophenyl)Acetonitrile Common Name
- Benzeneacetonitrile, 3-bromo- Synonym
- Acetonitrile, (m-bromophenyl)- Synonym
- 3-Bromobenzeneacetonitrile Synonym
- m-Bromobenzyl cyanide Synonym
- (3-Bromophenyl)acetonitrile Synonym
- 3-Bromobenzyl cyanide Synonym
- 1-Bromo-3-cyanomethylbenzene Synonym
- 3-Bromobenzylnitrile Synonym
- 2-(3-Bromophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.05 g/mol | CAS Common Chemistry |
| 196.04699999999997 g/mol | RDKit | |
| 196.047 g/mol | RDKit | |
| 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 |
| 2.5152 | RDKit | |
| Molar Refractivity | 43.45900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 194.968361292 g/mol | RDKit |
| Boiling Point | 135-138 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 196.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN.
