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Benzaldehyde, 2-Bromo-, Oxime
CAS: 34158-72-0 | C7H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34158-72-0
Molecular Formula:
C7H6BrNO
Molecular Mass:
200.04 g/mol
Names and Synonyms:
Benzaldehyde, 2-Bromo-, Oxime
Benzaldehyde, 2-bromo-, oxime
Benzaldehyde, o-bromo-, oxime
2-Bromobenzaldoxime
2-Bromobenzaldehyde oxime
Identifiers:
SMILES:
ON=Cc1ccccc1Br
InChI:
InChI=1S/C7H6BrNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H
Key Properties
Melting Point
102.1-103.9 °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 | 200.04 g/mol | CAS Common Chemistry |
| 200.03499999999997 g/mol | RDKit | |
| 198.963275912 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1C=NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=PSIRFUPZHPEKAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102.1-103.9 °C | CAS Common Chemistry |
| Name | Benzaldehyde, 2-bromo-, 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 | 2.2572 | RDKit |
| Molar Refractivity | 43.52250000000001 | RDKit |
