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4,4′-Dichlorobenzhydrol
CAS: 90-97-1 | C13H10Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-97-1
Molecular Formula:
C13H10Cl2O
Molecular Mass:
253.13 g/mol
Names and Synonyms:
4,4′-Dichlorobenzhydrol
Benzenemethanol, 4-chloro-α-(4-chlorophenyl)-
Benzhydrol, 4,4′-dichloro-
4-Chloro-α-(4-chlorophenyl)benzenemethanol
Bis(p-chlorophenyl)methanol
DBH
4,4′-Dichlorobenzhydrol
p,p′-Dichlorobenzhydrol
DBH (degradation product)
Bis(4-chlorophenyl)methanol
4,4′-Dichlorodiphenylcarbinol
4,4′-Dichlorobenzhydryl alcohol
NSC 121779
NSC 5250
Identifiers:
SMILES:
OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H
Key Properties
Melting Point
94 °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 | 253.13 g/mol | CAS Common Chemistry |
| 253.12800000000001 g/mol | RDKit | |
| 252.0108703 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H | CAS Common Chemistry |
| InChI Key | InChIKey=PHUYGURFBULKPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 4,4′-Dichlorobenzhydrol | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.075100000000002 | RDKit |
| Molar Refractivity | 66.96580000000003 | RDKit |
