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2-(Bromomethyl)-1-Chloro-4-Fluorobenzene
CAS: 81778-09-8 | C7H5BrClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81778-09-8
Molecular Formula:
C7H5BrClF
Molecular Mass:
223.47 g/mol
Names and Synonyms:
2-(Bromomethyl)-1-Chloro-4-Fluorobenzene
Benzene, 2-(bromomethyl)-1-chloro-4-fluoro-
2-(Bromomethyl)-1-chloro-4-fluorobenzene
α-Bromo-2-chloro-5-fluorotoluene
2-Chloro-5-fluorobenzyl bromide
1-Chloro-2-(bromomethyl)-4-fluorobenzene
Identifiers:
SMILES:
Fc1ccc(Cl)c(CBr)c1
InChI:
InChI=1S/C7H5BrClF/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2
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 | 223.47 g/mol | CAS Common Chemistry |
| 223.472 g/mol | RDKit | |
| 221.92471816 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(Cl)C(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrClF/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUVLFQDKJFSFIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1-chloro-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.3740000000000014 | RDKit |
| Molar Refractivity | 44.04100000000001 | RDKit |
