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Molecule
4-Bromo-1-Chloro-2-[(4-Ethoxyphenyl)Methyl]Benzene
CAS: 461432-23-5 · C15H14BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461432-23-5
- Molecular Formula
- C15H14BrClO
- Molecular Mass
- 325.63 g/mol
Identifiers
CAS Registry Number
461432-23-5
SMILES
CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChI Key
ZUNCHZBITMUSRD-UHFFFAOYSA-N
InChI
InChI=1S/C15H14BrClO/c1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17/h3-8,10H,2,9H2,1H3
Names and Synonyms
- 4-Bromo-1-Chloro-2-[(4-Ethoxyphenyl)Methyl]Benzene Systematic Name
- Benzene, 4-bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]- Synonym
- 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene Synonym
- 4-Bromo-1-chloro-2-(4-ethoxybenzyl)benzene Synonym
- (5-Bromo-2-chlorophenyl)(4-ethoxyphenyl)methylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=ZUNCHZBITMUSRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 325.63 g/mol | CAS Common Chemistry |
| 325.63300000000004 g/mol | RDKit | |
| 325.633 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(Br)C=C1CC2=CC=C(OCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14BrClO/c1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17/h3-8,10H,2,9H2,1H3 | CAS Common Chemistry |
| Name | 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.092000000000003 | RDKit |
| 5.092 | RDKit | |
| Molar Refractivity | 79.56900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 323.991654848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 325.63 g/mol. Edit any field — others recompute live.
