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Molecule
3-Nitrobenzyl Chloride
CAS: 619-23-8 · C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 619-23-8
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
619-23-8
SMILES
O=[N+]([O-])c1cccc(CCl)c1
InChI Key
APGGSERFJKEWFG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
Names and Synonyms
- 3-Nitrobenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-3-nitro- Synonym
- Toluene, α-chloro-m-nitro- Synonym
- 1-(Chloromethyl)-3-nitrobenzene Synonym
- m-Nitrobenzyl chloride Synonym
- α-Chloro-m-nitrotoluene Synonym
- 3-Nitrobenzyl chloride Synonym
- m-Nitrobenzyl chloride Synonym
- NSC 9802 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.58299999999997 g/mol | RDKit | |
| 171.583 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=APGGSERFJKEWFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-47 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzyl chloride | 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 | 2.3336000000000006 | RDKit |
| 2.3336 | RDKit | |
| Molar Refractivity | 42.65340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.008706112 g/mol | RDKit |
| Boiling Point | 175-183 °C @ 30-35 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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Quick conversion
MW = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
