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2-Chloro-3′,4′-Dihydroxyacetophenone
CAS: 99-40-1 | C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-40-1
Molecular Formula:
C8H7ClO3
Molecular Mass:
186.59 g/mol
Names and Synonyms:
2-Chloro-3′,4′-Dihydroxyacetophenone
Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)-
Acetophenone, 2-chloro-3′,4′-dihydroxy-
Acetophenone, α-chloro-3,4-dihydroxy-
2-Chloro-1-(3,4-dihydroxyphenyl)ethanone
3,4-Dihydroxyphenacyl chloride
α-Chloro-3′,4′-dihydroxyacetophenone
2-Chloro-3′,4′-dihydroxyacetophenone
1-Chloroacetyl-3,4-dihydroxybenzene
2-Chloro-1-(3,4-dihydroxyphenyl)-1-ethanone
4-(Chloroacetyl)catechol
NSC 13905
NSC 17869
3,4-Dihydroxy-α-chloroacetophenone
Identifiers:
SMILES:
O=C(CCl)c1ccc(O)c(O)c1
InChI:
InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
Key Properties
Melting Point
173 °C (decomp)
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 | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.008371764 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(O)=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LWTJEJCZJFZKEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C (decomp) | CAS Common Chemistry |
| Name | 2-Chloro-3′,4′-dihydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.5192999999999999 | RDKit |
| Molar Refractivity | 44.82210000000002 | RDKit |
