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Molecule
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
Identifiers
CAS Registry Number
119-56-2
SMILES
OC(c1ccccc1)c1ccc(Cl)cc1
InChI Key
AJYOOHCNOXWTKJ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Chlorobenzhydrol Systematic Name
- Benzenemethanol, 4-chloro-α-phenyl- Synonym
- Benzhydrol, 4-chloro- Synonym
- 4-Chloro-α-phenylbenzenemethanol Synonym
- p-Chlorobenzhydrol Synonym
- 4-Chlorobenzhydrol Synonym
- (4-Chlorophenyl)phenylmethanol Synonym
- NSC 59990 Synonym
- α-(4-Chlorophenyl)benzyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.68 g/mol | CAS Common Chemistry |
| 218.683 g/mol | RDKit | |
| 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 |
| 3.4217 | RDKit | |
| Molar Refractivity | 61.95580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 218.049842652 g/mol | RDKit |
| Boiling Point | 130 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 218.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11ClO.
