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4-Chlorobenzhydrol
CAS: 119-56-2 | C13H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-56-2
Molecular Formula:
C13H11ClO
Molecular Mass:
218.68 g/mol
Names and Synonyms:
4-Chlorobenzhydrol
Benzenemethanol, 4-chloro-α-phenyl-
Benzhydrol, 4-chloro-
4-Chloro-α-phenylbenzenemethanol
p-Chlorobenzhydrol
4-Chlorobenzhydrol
(4-Chlorophenyl)phenylmethanol
NSC 59990
α-(4-Chlorophenyl)benzyl alcohol
Identifiers:
SMILES:
OC(c1ccccc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
Key Properties
Boiling Point
130 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
60.75 °C
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 | 218.68 g/mol | CAS Common Chemistry |
| 218.683 g/mol | RDKit | |
| 218.049842652 g/mol | RDKit | |
| Boiling Point | 130 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H | CAS Common Chemistry |
| InChI Key | InChIKey=AJYOOHCNOXWTKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.75 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzhydrol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.421700000000002 | RDKit |
| Molar Refractivity | 61.95580000000003 | RDKit |
