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| CAS No.: | 1076-38-6 |
|---|---|
| Name: | 4-Hydroxycoumarin |
| Article Data: | 105 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H6O3 |
| Molecular Weight: | 162.145 |
| Synonyms: | 4-Hydroxy-2H-1-benzopyran-2-one;Benzotetronic acid;2H-1-Benzopyran-2-one,4-hydroxy-;Coumarin, 4-hydroxy-;4-Coumarinol;2-hydroxychromen-4-one;Coumarin, 4-hydroxy- (8CI);2H-1-Benzopyran-2-one, 4-hydroxy-; |
| EINECS: | 214-060-2 |
| Density: | 1.446 g/cm3 |
| Melting Point: | 210-215 ºC |
| Boiling Point: | 352.41 ºC at 760 mmHg |
| Flash Point: | 165.353 ºC |
| Solubility: | practically insoluble in water |
| Appearance: | Yellow powder or chunks |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 50.44000 |
| LogP: | 1.49860 |
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| Conditions | Yield |
|---|---|
| With selenium; 1,5-Diazabicyclo[5.4.0]undec-5-ene In tetrahydrofuran at 90℃; | 100% |
| With selenium; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 100℃; under 22800 Torr; for 30h; | 100% |
| With selenium; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 100℃; under 22800 Torr; for 30h; Mechanism; carbonylation of alkyl aryl ketones with CO using stoichiometric amount of Se, variation of temperature and solvent; | 100% |
| With triethylamine In tetrahydrofuran at 80℃; under 7355.08 Torr; for 4h; | 95% |
| With nitrobenzene; 1,8-diazabicyclo[5.4.0]undec-7-ene; selenium In tetrahydrofuran at 90℃; under 22800 Torr; for 30h; Mechanism; catalytic carbonylation of alkyl aryl ketones with CO by Se in the presence of oxidizing agent; | 68% |
- 31005-07-9
4-allyloxy-2H-chromen-2-one
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
| Conditions | Yield |
|---|---|
| With sodium hydrogen telluride; acetic acid In ethanol for 2h; Heating; | 99% |
| With ammonium formate; palladium on activated charcoal In methanol for 1.5h; Heating; | 95% |
| With iodine In dimethyl sulfoxide at 120℃; for 0.5h; | 78% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol; water | 96% |
| Conditions | Yield |
|---|---|
| With sodium hydride In toluene at 0℃; for 4.5h; Reflux; | 95% |
| With sodium hydride In toluene at 100℃; for 3h; | 85% |
| Stage #1: o-hydroxyacetophenone With sodium hydride In toluene; mineral oil Stage #2: Diethyl carbonate In toluene; mineral oil Reflux; Stage #3: With hydrogenchloride In water | 85% |
- 120450-94-4
2-oxo-2H-chromen-4-yl propionate
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
| Conditions | Yield |
|---|---|
| With sodium hydrogen telluride In ethanol for 0.5h; Quantum yield; Heating; buffer: deoxygen. acetic acid; | 95% |
- 14290-47-2
4-(piperidin-1-yl)-2H-chromen-2-one
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 0.5h; Product distribution; Heating; | 94% |
- 66530-08-3
3-carbethoxy-4-hydroxycoumarin
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
| Conditions | Yield |
|---|---|
| With sulfuric acid In ethanol; water at 100 - 105℃; for 1h; Hydrolysis; decarboxylation; | 90.5% |
- 326925-91-1
3-acetyl-chroman-2,4-dione
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
| Conditions | Yield |
|---|---|
| With sulfuric acid In ethanol; water for 1h; Deacetylation; Heating; | 90.2% |
- 211449-34-2
N,N-diethyl-3-(2-hydroxyphenyl)-3-oxopropanamide
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In toluene for 1h; Heating; | 89% |
A
- 1076-38-6
4-hydroxy[1]benzopyran-2-one
B
- 144224-85-1
3-(2-Hydroxy-phenyl)-N,N-dimethyl-3-oxo-propionamide
| Conditions | Yield |
|---|---|
| With sodium hydroxide In acetonitrile at 50℃; for 0.5h; | A 7% B 87% |
| With sodium hydrogencarbonate In acetonitrile at 50℃; for 1h; | A 25% B 66% |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
1.Introduction of 4-Hydroxycoumarin
The 4-Hydroxycoumarin, with the CAS NO of 1076-38-6, is a kind of White crystal. It has synonyms of 4-Hydroxy-2H-1-benzopyran-2-one;Benzotetronic acid;2H-1-Benzopyran-2-one,4-hydroxy-;Coumarin, 4-hydroxy-;4-Coumarinol;2-hydroxychromen-4-one;Coumarin, 4-hydroxy- (8CI) and 2H-1-Benzopyran-2-one, 4-hydroxy-. 4-Hydroxycoumarin should be stored in shady and cool warehouse and mainly used as pharmaceutical Intermediates.
2.Properties of 4-Hydroxycoumarin
(1) Nominal Mass: 162 Da (2) Average Mass: 162.1421 Da (3) Monoisotopic Mass: 162.031694 Da
(4) Index of Refraction: 1.66 (5) Molar Refractivity: 41.353 cm3 (6) Molar Volume: 112.076 cm3
(7) Surface Tension: 65.563 dyne/cm (8) Density: 1.447 g/cm3 (9) Flash Point: 165.353 °C
(10) Enthalpy of Vaporization: 63.022 kJ/mol (11) Boiling Point: 352.41 °C at 760 mmHg (12) Vapour Pressure: 0 mmHg at 25°C
3.Structure descriptors of 4-Hydroxycoumarin
IUPAC Name: 4-hydroxychromen-2-one
InChI: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
InChIKey: VXIXUWQIVKSKSA-UHFFFAOYSA-N
Canonical SMILES : C1=CC=C2C(=C1)C(=CC(=O)O2)O
4.Safety information of 4-Hydroxycoumarin
Hazard Codes: 
Xn
Xi
Risk Statements: 22-36/37/38
R22: Harmful if swallowed
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
WGK Germany: 3
RTECS: DJ3100000
Hazard Note: Irritant
5.Toxity information of 4-Hydroxycoumarin
| 1. | orl-mus LD50:2 g/kg | MPHEAE Medicina et Pharmacologia Experimentalis. 17 (1967),497. | ||
| 2. | ipr-mus LD50:2000 mg/kg | APTOA6 Acta Pharmacologica et Toxicologica. 2 (1946),109. | ||
| 3. | scu-mus LD50:750 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 128 (1960),126. |
Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.