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2-Chlorobenzaldehyde Oxime
CAS: 3717-28-0 | C7H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3717-28-0
Molecular Formula:
C7H6ClNO
Molecular Mass:
155.58 g/mol
Names and Synonyms:
2-Chlorobenzaldehyde Oxime
Benzaldehyde, 2-chloro-, oxime
Benzaldehyde, o-chloro-, oxime
o-Chlorobenzaldoxime
2-Chlorobenzaldoxime
2-Chlorobenzaldehyde oxime
o-Chlorobenzaldehyde oxime
NSC 61415
Identifiers:
SMILES:
ON=Cc1ccccc1Cl
InChI:
InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H
Key Properties
Boiling Point
214-216 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
100 °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 | 155.58 g/mol | CAS Common Chemistry |
| 155.58399999999997 g/mol | RDKit | |
| 155.013791492 g/mol | RDKit | |
| 155.584 g/mol | RDKit | |
| 155.581 g/mol | chempirical lib | |
| Boiling Point | 214-216 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1C=NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=FZIVKDWRLLMSEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 2-Chlorobenzaldehyde oxime | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.1481000000000003 | RDKit |
| 2.1481 | RDKit | |
| 1.28 | chempirical lib | |
| Molar Refractivity | 40.83250000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H6ClNO
