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Cas Database |
| Name |
((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid |
EINECS | 282-803-8 |
| CAS No. | 84434-05-9 | Density | 1.415 g/cm3 |
| PSA | 91.84000 | LogP | 2.87810 |
| Solubility | 18.6mg/L at 20℃ | Melting Point |
N/A |
| Formula | C15H10O4S | Boiling Point | 528.9 °C at 760 mmHg |
| Molecular Weight | 286.308 | Flash Point | 273.7 °C |
| Transport Information | N/A | Appearance | yellow powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Aceticacid, [(9-oxo-9H-thioxanthen-2-yl)oxy]- (9CI);2-(Carboxymethoxy)thioxanthone;2-Thioxanthonyloxyacetic acid; |
Article Data | 6 |
((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid Synthetic route
- 31696-67-0
2-hydroxy thioxanthone
- 105-36-2
ethyl bromoacetate
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-hydroxy thioxanthone With sodium hydroxide In tetrahydrofuran for 1.5h; Reflux; Stage #2: ethyl bromoacetate In tetrahydrofuran at 40℃; for 4h; Reflux; | 91.91% |
- 147-93-3
Thiosalicylic acid
- 122-59-8
2-phenoxyacetic acid
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| Stage #1: Thiosalicylic acid With sulfuric acid for 0.0833333h; Stage #2: 2-phenoxyacetic acid at 80℃; for 2h; | 80% |
| With sulfuric acid at 5 - 60℃; for 2h; | 47% |
| Stage #1: Thiosalicylic acid With sulfuric acid In water Stage #2: 2-phenoxyacetic acid In water at 20 - 80℃; for 3.5h; | |
| With sulfuric acid at 20℃; for 2h; |
- 119-80-2
2,2'-dithiobenzoic acid
- 122-59-8
2-phenoxyacetic acid
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid at 0 - 25℃; for 1h; | 76% |
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran for 3h; Reflux; | 28 g |
- 147-93-3
Thiosalicylic acid
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sulfuric acid / 3 h / 20 - 100 °C 2.1: sodium hydroxide / tetrahydrofuran / 2 h / Reflux 2.2: 3 h / Reflux 3.1: sodium hydroxide / tetrahydrofuran / 3 h / Reflux View Scheme |
- 108-95-2
phenol
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sulfuric acid / 3 h / 20 - 100 °C 2.1: sodium hydroxide / tetrahydrofuran / 2 h / Reflux 2.2: 3 h / Reflux 3.1: sodium hydroxide / tetrahydrofuran / 3 h / Reflux View Scheme |
- 31696-67-0
2-hydroxy thioxanthone
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / tetrahydrofuran / 2 h / Reflux 1.2: 3 h / Reflux 2.1: sodium hydroxide / tetrahydrofuran / 3 h / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| at 150 - 180℃; for 18h; Polyoxyethylene; | 100% |
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
| Conditions | Yield |
|---|---|
| With thionyl chloride In tetrahydrofuran for 24h; Reflux; | 100% |
| With thionyl chloride at 20℃; Inert atmosphere; |
- 84434-05-9
2-[(9-oxo-9H-thioxanthen-2-yl)oxy]-acetic acid
- 619-84-1
p-N,N-dimethylaminobenzoic acid
| Conditions | Yield |
|---|---|
| toluene-4-sulfonic acid at 200℃; for 5h; Polytetrahydrofuran; Neat (no solvent); | 86% |
((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid Specification
With the CAS registry number 84434-05-9, the IUPAC name of this chemical is 2-(9-oxothioxanthen-2-yl)oxyacetic acid. It is yellow powder which is used as ink light initiator. Additionally, this chemical should be sealed in the container and keep it in dry and cool place.
The other characteristics of ((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.685; (13)Molar Refractivity: 74.96 cm3; (14)Molar Volume: 197.1 cm3; (15)Polarizability: 29.71 10-24cm3; (16)Surface Tension: 66.4 dyne/cm; (17)Enthalpy of Vaporization: 84.62 kJ/mol; (18)Vapour Pressure: 5.13E-12 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 286.029979; (21)MonoIsotopic Mass: 286.029979; (22)Topological Polar Surface Area: 88.9; (23)Heavy Atom Count: 20.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)COc2cc1C(=O)c3c(Sc1cc2)cccc3
2. InChI:InChI=1/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
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