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Molecule
4,4′-Dichlorobenzhydrol
CAS: 90-97-1 · C13H10Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-97-1
- Molecular Formula
- C13H10Cl2O
- Molecular Mass
- 253.13 g/mol
Identifiers
CAS Registry Number
90-97-1
SMILES
OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
PHUYGURFBULKPA-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Dichlorobenzhydrol Synonym
- Benzenemethanol, 4-chloro-α-(4-chlorophenyl)- Synonym
- Benzhydrol, 4,4′-dichloro- Synonym
- 4-Chloro-α-(4-chlorophenyl)benzenemethanol Synonym
- Bis(p-chlorophenyl)methanol Synonym
- DBH Synonym
- 4,4′-Dichlorobenzhydrol Synonym
- p,p′-Dichlorobenzhydrol Synonym
- DBH (degradation product) Synonym
- Bis(4-chlorophenyl)methanol Synonym
- 4,4′-Dichlorodiphenylcarbinol Synonym
- 4,4′-Dichlorobenzhydryl alcohol Synonym
- NSC 121779 Synonym
- NSC 5250 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.13 g/mol | CAS Common Chemistry |
| 253.12800000000001 g/mol | RDKit | |
| 253.128 g/mol | RDKit | |
| 253.122 g/mol | chempirical lib | |
| 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 |
| 4.0751 | RDKit | |
| Molar Refractivity | 66.96580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 252.0108703 g/mol | RDKit |
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 = 253.13 g/mol. Edit any field — others recompute live.
