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Molecule
4-Bromo-1-Methoxy-2-(3-Methoxypropoxy)Benzene
CAS: 173336-76-0 · C11H15BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173336-76-0
- Molecular Formula
- C11H15BrO3
- Molecular Mass
- 275.14 g/mol
Identifiers
CAS Registry Number
173336-76-0
SMILES
COCCCOc1cc(Br)ccc1OC
InChI Key
JFSCCLJKKCRXSS-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3
Names and Synonyms
- 4-Bromo-1-Methoxy-2-(3-Methoxypropoxy)Benzene Synonym
- Benzene, 4-bromo-1-methoxy-2-(3-methoxypropoxy)- Synonym
- 4-Bromo-1-methoxy-2-(3-methoxypropoxy)benzene Synonym
- 4-Methoxy-3-(3-methoxypropoxy)phenyl bromide Synonym
- 1-Bromo-4-methoxy-3-(3-methoxypropoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.14 g/mol | CAS Common Chemistry |
| 275.142 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C(OCCCOC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFSCCLJKKCRXSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 4-Bromo-1-methoxy-2-(3-methoxypropoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.873000000000002 | RDKit |
| 2.873 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 62.68200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 274.02045644000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 275.14 g/mol. Edit any field — others recompute live.
