Back to Search
4-Nitrobenzyl Chloride
CAS: 100-14-1 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-14-1
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
4-Nitrobenzyl Chloride
Benzene, 1-(chloromethyl)-4-nitro-
Toluene, α-chloro-p-nitro-
1-(Chloromethyl)-4-nitrobenzene
α-Chloro-p-nitrotoluene
p-Nitrobenzyl chloride
4-(Chloromethyl)nitrobenzene
4-Nitrobenzyl chloride
p-(Chloromethyl)nitrobenzene
α-Chloro-4-nitrotoluene
4-Nitrophenylmethyl chloride
4-Chloromethyl-1-nitrobenzene
NSC 9803
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(CCl)cc1
InChI:
InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
Key Properties
Boiling Point
71-72 °C
CAS Common Chemistry
Melting Point
71 °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 |
| 171.583 g/mol | RDKit | |
| 171.008706112 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 |
| Molar Refractivity | 42.65340000000002 | RDKit |
