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Molecule
3-Nitrobenzyl Bromide
CAS: 3958-57-4 · C7H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3958-57-4
- Molecular Formula
- C7H6BrNO2
- Molecular Mass
- 216.03 g/mol
Identifiers
CAS Registry Number
3958-57-4
SMILES
O=[N+]([O-])c1cccc(CBr)c1
InChI Key
LNWXALCHPJANMJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
Names and Synonyms
- 3-Nitrobenzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-3-nitro- Synonym
- Toluene, α-bromo-m-nitro- Synonym
- 1-(Bromomethyl)-3-nitrobenzene Synonym
- m-Nitrobenzyl bromide Synonym
- α-Bromo-m-nitrotoluene Synonym
- 3-Nitrobenzyl bromide Synonym
- m-Nitro-α-bromotoluene Synonym
- α-Bromo-3-nitrotoluene Synonym
- 3-(Bromomethyl)nitrobenzene Synonym
- m-(Bromomethyl)nitrobenzene Synonym
- m-Nitrobenzyl bromide Synonym
- 3-(Bromomethyl)-1-nitrobenzene Synonym
- NSC 66499 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LNWXALCHPJANMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.3 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.4897 | RDKit |
| Molar Refractivity | 45.72740000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 214.958190532 g/mol | RDKit |
| Boiling Point | 160-162 °C @ 14 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 = 216.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO2.
