Back to Search
Molecule
2-Chloro-1-(4-Hydroxyphenyl)Ethanone
CAS: 6305-04-0 · C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6305-04-0
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.60 g/mol
Identifiers
CAS Registry Number
6305-04-0
SMILES
O=C(CCl)c1ccc(O)cc1
InChI Key
PPPIAEPDQPCIIM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
Names and Synonyms
- 2-Chloro-1-(4-Hydroxyphenyl)Ethanone Systematic Name
- Ethanone, 2-chloro-1-(4-hydroxyphenyl)- Synonym
- Acetophenone, 2-chloro-4′-hydroxy- Synonym
- 2-Chloro-1-(4-hydroxyphenyl)ethanone Synonym
- ω-Chloro-4-hydroxyacetophenone Synonym
- p-(Chloroacetyl)phenol Synonym
- 4′-Hydroxy-2-chloroacetophenone Synonym
- 2-Chloro-4′-hydroxyacetophenone Synonym
- 4-Hydroxy-α-chloroacetophenone Synonym
- 4-Hydroxyphenacyl chloride Synonym
- p-Hydroxyphenacyl chloride Synonym
- Chlorophenacyle Synonym
- NSC 41671 Synonym
- 2-Chloro-1-(4-hydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PPPIAEPDQPCIIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-(4-hydroxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8136999999999999 | RDKit |
| 1.8137 | RDKit | |
| 1.74 | chempirical lib | |
| Molar Refractivity | 43.15730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
