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Molecule
4-Nitrobenzyl Chloride
CAS: 100-14-1 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-14-1
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
100-14-1
SMILES
O=[N+]([O-])c1ccc(CCl)cc1
InChI Key
KGCNHWXDPDPSBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
Names and Synonyms
- 4-Nitrobenzyl Chloride Systematic Name
- Benzene, 1-(chloromethyl)-4-nitro- Synonym
- Toluene, α-chloro-p-nitro- Synonym
- 1-(Chloromethyl)-4-nitrobenzene Synonym
- α-Chloro-p-nitrotoluene Synonym
- p-Nitrobenzyl chloride Synonym
- 4-(Chloromethyl)nitrobenzene Synonym
- 4-Nitrobenzyl chloride Synonym
- p-(Chloromethyl)nitrobenzene Synonym
- α-Chloro-4-nitrotoluene Synonym
- 4-Nitrophenylmethyl chloride Synonym
- 4-Chloromethyl-1-nitrobenzene Synonym
- NSC 9803 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.583 g/mol | RDKit | |
| Boiling Point | 71-72 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGCNHWXDPDPSBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 4-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 | 2.3335999999999997 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
