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1-(4-Chlorophenyl)Ethanol
CAS: 3391-10-4 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3391-10-4
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)Ethanol
Benzenemethanol, 4-chloro-α-methyl-
Benzyl alcohol, p-chloro-α-methyl-
4-Chloro-α-methylbenzenemethanol
α-(p-Chlorophenyl)ethanol
p-Chloro-α-methylbenzyl alcohol
1-(4-Chlorophenyl)ethanol
1-(p-Chlorophenyl)ethanol
1-p-Chlorophenylethyl alcohol
4-Chlorophenylmethylcarbinol
p-Chloro-α-phenylethanol
1-(4-Chlorophenyl)ethan-1-ol
(±)-1-(4-Chlorophenyl)ethanol
NSC 87867
(±)-1-(p-Chlorophenyl)ethanol
CPE
α-Methyl-4-chlorobenzenemethanol
4-Chloro-α-methylbenzyl alcohol
CPE (chlorophenyl ethanol)
Identifiers:
SMILES:
CC(O)c1ccc(Cl)cc1
InChI:
InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
Key Properties
Boiling Point
140-142 °C @ Press: 31 Torr
CAS Common Chemistry
Density
1.17 g/cm³
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 | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.171 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 140-142 °C @ Press: 31 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVOSNPUNXINWAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3933 | RDKit |
| Molar Refractivity | 42.08580000000002 | RDKit |
