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2-(Bromomethyl)-3-Chloro-1,4-Difluorobenzene
CAS: 90292-67-4 | C7H4BrClF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90292-67-4
Molecular Formula:
C7H4BrClF2
Molecular Mass:
241.46 g/mol
Names and Synonyms:
2-(Bromomethyl)-3-Chloro-1,4-Difluorobenzene
Benzene, 2-(bromomethyl)-3-chloro-1,4-difluoro-
2-(Bromomethyl)-3-chloro-1,4-difluorobenzene
2-Chloro-3,6-difluorobenzyl bromide
Identifiers:
SMILES:
Fc1ccc(F)c(CBr)c1Cl
InChI:
InChI=1S/C7H4BrClF2/c8-3-4-5(10)1-2-6(11)7(4)9/h1-2H,3H2
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 | 241.46 g/mol | CAS Common Chemistry |
| 241.462 g/mol | RDKit | |
| 239.915296348 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(F)C(=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClF2/c8-3-4-5(10)1-2-6(11)7(4)9/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KAADKOQBKOGBAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-3-chloro-1,4-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5131000000000014 | RDKit |
| Molar Refractivity | 43.99900000000001 | RDKit |
