Back to Search
Molecule
(5-Bromo-2-Chlorophenyl)(4-Ethoxyphenyl)Methanone
CAS: 461432-22-4 · C15H12BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 461432-22-4
- Molecular Formula
- C15H12BrClO2
- Molecular Mass
- 339.62 g/mol
Identifiers
CAS Registry Number
461432-22-4
SMILES
CCOc1ccc(C(=O)c2cc(Br)ccc2Cl)cc1
InChI Key
OEURLNJEQCLGPS-UHFFFAOYSA-N
InChI
InChI=1S/C15H12BrClO2/c1-2-19-12-6-3-10(4-7-12)15(18)13-9-11(16)5-8-14(13)17/h3-9H,2H2,1H3
Names and Synonyms
- (5-Bromo-2-Chlorophenyl)(4-Ethoxyphenyl)Methanone Common Name
- Methanone, (5-bromo-2-chlorophenyl)(4-ethoxyphenyl)- Synonym
- (5-Bromo-2-chlorophenyl)(4-ethoxyphenyl)methanone Synonym
- (2-Chloro-5-bromophenyl)(4-ethoxyphenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.62 g/mol | CAS Common Chemistry |
| 339.616 g/mol | RDKit | |
| 339.613 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(OCC)C=C1)C2=CC(Br)=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H12BrClO2/c1-2-19-12-6-3-10(4-7-12)15(18)13-9-11(16)5-8-14(13)17/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEURLNJEQCLGPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (5-Bromo-2-chlorophenyl)(4-ethoxyphenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.732200000000002 | RDKit |
| 4.7322 | RDKit | |
| Molar Refractivity | 80.19550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 337.97091940399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 339.62 g/mol. Edit any field — others recompute live.
