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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
Names and Synonyms:
3-Nitrobenzyl Chloride
Benzene, 1-(chloromethyl)-3-nitro-
Toluene, α-chloro-m-nitro-
1-(Chloromethyl)-3-nitrobenzene
m-Nitrobenzyl chloride
α-Chloro-m-nitrotoluene
3-Nitrobenzyl chloride
m-Nitrobenzyl chloride
NSC 9802
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(CCl)c1
InChI:
InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
Key Properties
Boiling Point
175-183 °C @ Press: 30-35 Torr
CAS Common Chemistry
Melting Point
45-47 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.58299999999997 g/mol | RDKit | |
| 171.008706112 g/mol | RDKit | |
| Boiling Point | 175-183 °C @ Press: 30-35 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 42.65340000000002 | RDKit |
