-
Name
1-(5-Chloro-2-hydroxyphenyl)ethanone
- EINECS 215-916-8
- CAS No. 1450-74-4
- Article Data71
- CAS DataBase
- Density 1.298 g/cm3
- Solubility
- Melting Point 54-56 °C(lit.)
- Formula C8H7ClO2
- Boiling Point 270.9 °C at 760 mmHg
- Molecular Weight 170.595
- Flash Point 117.6 °C
- Transport Information
- Appearance slightly yellow crystalline powder or chunks
- Safety 26-36-37/39
- Risk Codes 36/37/38
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 2'-Hydroxy-5'-chloroacetophenone;3-Chloro-6-hydroxyacetophenone;NSC 46622;1-(5-Chloro-2-hydroxyphenyl)ethanone;2-Acetyl-4-chlorophenol;Acetophenone,5'-chloro-2'-hydroxy- (6CI,7CI,8CI);
- PSA 37.30000
- LogP 2.24820
Synthetic route
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186956-36-5
1-(2-(allyloxy)-5-chlorophenyl)ethan-1-one
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1450-74-4
5-chloro-2-hydroxyacetophenone
| Conditions | Yield |
|---|---|
| With iodine at 20℃; | 94% |
| Conditions | Yield |
|---|---|
| With hydrogen fluoride supported on silica gel In neat (no solvent) at 55℃; for 4h; Green chemistry; | 91% |
| With aluminum (III) chloride In neat (no solvent) at 140 - 150℃; Fries Phenol Ester Rearrangement; | 90% |
| With potassium carbonate In hexane at 25℃; for 12h; Irradiation; | 88% |
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75632-99-4
3-methyl-1,2-benzisoxazole 2-oxide
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1450-74-4
5-chloro-2-hydroxyacetophenone
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol; water for 12h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: acetic anhydride; 4-chloro-phenol Stage #2: With boron trifluoride diacetate In neat (no solvent) Fries Phenol Ester Rearrangement; | 77% |
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87974-51-4, 29725-93-7
5'-chloro-2'-hydroxyacetophenoneoxime
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1450-74-4
5-chloro-2-hydroxyacetophenone
| Conditions | Yield |
|---|---|
| With sodium perborate In acetic acid for 3.5h; deoximation; Heating; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: o-hydroxyacetophenone In acetonitrile at 80℃; for 0.166667h; Stage #2: With N-chloro-succinimide In acetonitrile at 80℃; for 8h; regioselective reaction; | 71% |
| With N-chloro-succinimide; toluene-4-sulfonic acid In acetonitrile at 20℃; for 4h; regioselective reaction; | 70% |
| Stage #1: o-hydroxyacetophenone With toluene-4-sulfonic acid In water; acetonitrile at 20℃; for 0.0833333h; Stage #2: With N-chloro-succinimide In water; acetonitrile at 20℃; for 2h; regioselective reaction; | 49% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride at 180℃; for 0.5h; | 70% |
| With iron(III) chloride | |
| Stage #1: 4-chloro-phenol; acetyl chloride In toluene at 40℃; Stage #2: With aluminium trichloride In toluene at 80℃; Further stages.; |
5'-Chloro-2'-hydroxyacetophenone Specification
The 5'-Chloro-2'-hydroxyacetophenone, with the CAS registry number 1450-74-4, is also known as NSC46622. It belongs to the product categories of Aromatic Acetophenones & Derivatives (substituted); Phenoles and thiophenoles; Adehydes, Acetals & Ketones; Chlorine Compounds; Phenols; C7 to C8; Carbonyl Compounds; Ketones. Its EINECS registry number is 215-916-8. This chemical's molecular formula is C8H7ClO2 and molecular weight is 170.59298. Its IUPAC name is called 1-(5-chloro-2-hydroxyphenyl)ethanone. The product should be sealed and stored in cool, dry and well-ventilated place. It is slightly yellow crystalline powder or chunks.
Physical properties of 5'-Chloro-2'-hydroxyacetophenone: (1)ACD/LogP: 3.16; (2)ACD/LogD (pH 5.5): 3.16; (3)ACD/LogD (pH 7.4): 3.16; (4)ACD/BCF (pH 5.5): 147.96; (5)ACD/BCF (pH 7.4): 147.26; (6)ACD/KOC (pH 5.5): 1244.51; (7)ACD/KOC (pH 7.4): 1238.61; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.569; (12)Molar Refractivity: 43.05 cm3; (13)Molar Volume: 131.3 cm3; (14)Surface Tension: 46.6 dyne/cm; (15)Density: 1.298 g/cm3; (16)Flash Point: 117.6 °C; (17)Enthalpy of Vaporization: 52.96 kJ/mol; (18)Boiling Point: 270.9 °C at 760 mmHg; (19)Vapour Pressure: 0.004 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid 4-chloro-phenyl ester. This reaction will need reagent AlCl3 and solvent chlorobenzene. The reaction time is 2 min. The yield is about 85%.
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Uses of 5'-Chloro-2'-hydroxyacetophenone: it can be used to produce phenyl-acetic acid 2-acetyl-4-chloro-phenyl ester at temperature of 15 °C. This reaction will need reagent POCl3, pyridine. The yield is about 45%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=C(C=CC(=C1)Cl)O
(2)InChI: InChI=1S/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
(3)InChIKey: XTGCUDZCCIRWHL-UHFFFAOYSA-N
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