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Molecule
1-(2-Chloroethyl)-4-Methoxybenzene
CAS: 18217-00-0 · C9H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18217-00-0
- Molecular Formula
- C9H11ClO
- Molecular Mass
- 170.64 g/mol
Identifiers
CAS Registry Number
18217-00-0
SMILES
COc1ccc(CCCl)cc1
InChI Key
PMIAMRAWHYEPNH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
Names and Synonyms
- 1-(2-Chloroethyl)-4-Methoxybenzene Synonym
- Benzene, 1-(2-chloroethyl)-4-methoxy- Synonym
- Anisole, p-(2-chloroethyl)- Synonym
- 1-(2-Chloroethyl)-4-methoxybenzene Synonym
- 4-Methoxyphenethyl chloride Synonym
- p-Methoxyphenethyl chloride Synonym
- p-(2-Chloroethyl)anisole Synonym
- 1-Chloro-2-(4-methoxyphenyl)ethane Synonym
- 4-(2-Chloroethyl)anisole Synonym
- 2-(4-Methoxyphenyl)ethylchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.64 g/mol | CAS Common Chemistry |
| 170.639 g/mol | RDKit | |
| 170.636 g/mol | chempirical lib | |
| Canonical SMILES | ClCCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMIAMRAWHYEPNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Chloroethyl)-4-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.4765000000000006 | RDKit |
| 2.4765 | RDKit | |
| 2.72 | chempirical lib | |
| Molar Refractivity | 47.41800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 170.049842652 g/mol | RDKit |
| Boiling Point | 136-139 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 170.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11ClO.
