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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
Names and Synonyms:
1-(2-Chloroethyl)-4-Methoxybenzene
Benzene, 1-(2-chloroethyl)-4-methoxy-
Anisole, p-(2-chloroethyl)-
1-(2-Chloroethyl)-4-methoxybenzene
4-Methoxyphenethyl chloride
p-Methoxyphenethyl chloride
p-(2-Chloroethyl)anisole
1-Chloro-2-(4-methoxyphenyl)ethane
4-(2-Chloroethyl)anisole
2-(4-Methoxyphenyl)ethylchloride
Identifiers:
SMILES:
COc1ccc(CCCl)cc1
InChI:
InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
Key Properties
Boiling Point
136-139 °C @ Press: 24 Torr
CAS Common Chemistry
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 | 170.64 g/mol | CAS Common Chemistry |
| 170.639 g/mol | RDKit | |
| 170.049842652 g/mol | RDKit | |
| Boiling Point | 136-139 °C @ Press: 24 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.41800000000003 | RDKit |
