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Molecule
2-Chloro-3′,4′-Dihydroxyacetophenone
CAS: 99-40-1 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-40-1
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
99-40-1
SMILES
O=C(CCl)c1ccc(O)c(O)c1
InChI Key
LWTJEJCZJFZKEL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
Names and Synonyms
- 2-Chloro-3′,4′-Dihydroxyacetophenone Systematic Name
- Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)- Synonym
- Acetophenone, 2-chloro-3′,4′-dihydroxy- Synonym
- Acetophenone, α-chloro-3,4-dihydroxy- Synonym
- 2-Chloro-1-(3,4-dihydroxyphenyl)ethanone Synonym
- 3,4-Dihydroxyphenacyl chloride Synonym
- α-Chloro-3′,4′-dihydroxyacetophenone Synonym
- 2-Chloro-3′,4′-dihydroxyacetophenone Synonym
- 1-Chloroacetyl-3,4-dihydroxybenzene Synonym
- 2-Chloro-1-(3,4-dihydroxyphenyl)-1-ethanone Synonym
- 4-(Chloroacetyl)catechol Synonym
- NSC 13905 Synonym
- NSC 17869 Synonym
- 3,4-Dihydroxy-α-chloroacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| 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 |
| 1.5193 | RDKit | |
| 1.45 | chempirical lib | |
| Molar Refractivity | 44.82210000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.008371764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
