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Molecule
2-Chlorobenzeneethanol
CAS: 19819-95-5 · C8H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19819-95-5
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
19819-95-5
SMILES
OCCc1ccccc1Cl
InChI Key
IWNHTCBFRSCBQK-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2
Names and Synonyms
- 2-Chlorobenzeneethanol Systematic Name
- Benzeneethanol, 2-chloro- Synonym
- Phenethyl alcohol, o-chloro- Synonym
- 2-Chlorobenzeneethanol Synonym
- 2-(2-Chlorophenyl)ethanol Synonym
- 2-Chlorophenethyl alcohol Synonym
- 2-Chlorophenethanol Synonym
- 2-(2-Chlorophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.61199999999997 g/mol | RDKit | |
| 156.612 g/mol | RDKit | |
| 156.609 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IWNHTCBFRSCBQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chlorobenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8748 | RDKit |
| Molar Refractivity | 42.241800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 156.034192588 g/mol | RDKit |
| Boiling Point | 58-61 °C @ 0.08 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 156.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
