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| CAS No.: | 93-35-6 |
|---|---|
| Name: | 7-Hydroxycoumarin |
| Molecular Structure: | |
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|
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| Formula: | C9H6O3 |
| Molecular Weight: | 162.145 |
| Synonyms: | Coumarin, 7-hydroxy- (7CI,8CI);7-Hydroxy-2-chromenone;7-Hydroxy-2H-1-benzopyran-2-one;7-Hydroxy-2H-chromen-2-one;7-Oxycoumarin;Hydrangin;Hydrangine;NSC 19790;Skimmetin;Skimmetine;Umbelliferon;Umbelliferone; |
| EINECS: | 202-240-3 |
| Density: | 1.043 g/cm3 |
| Melting Point: | 230 °C (dec.)(lit.) |
| Boiling Point: | 382.081 °C at 760 mmHg |
| Flash Point: | 181.176 °C |
| Solubility: | Easily soluble in ethanol, chloroform, acetic acid, soluble in dilute alkali, slightly soluble in ether |
| Appearance: | light brownish powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 50.44000 |
| LogP: | 1.49860 |
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5-hydroxy-2-vinylphenyl acrylate
- 93-35-6
7-hydroxy-2H-chromen-2-one
| Conditions | Yield |
|---|---|
| With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In dichloromethane at 37℃; for 24h; Reagent/catalyst; Solvent; | 99% |
- 31005-04-6
7-(benzyloxy)-2H-chromen-2-one
- 93-35-6
7-hydroxy-2H-chromen-2-one
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate; ethanethiol In dichloromethane at 30℃; for 72h; | 98.8% |
| With boron trifluoride diethyl etherate; ethanethiol In dichloromethane at 30℃; for 72h; Product distribution; Other reagent: Me2S instead of EtSH. Investigation of the debenzylation of the 4-methyl derivative.; | 98.8% |
| With iodine In 2,2'-[1,2-ethanediylbis(oxy)]bisethanol at 120℃; for 2h; | 70% |
- 10387-50-5
7-prenyloxycoumarin
- 93-35-6
7-hydroxy-2H-chromen-2-one
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In dichloromethane at 20℃; for 1h; | 98% |
| at 200℃; |
| Conditions | Yield |
|---|---|
| With Pyridine hydrobromide In sulfolane at 150 - 160℃; for 7h; Inert atmosphere; | 98% |
| With aluminum (III) chloride In toluene for 3h; Reflux; | 86% |
| With 1-n-butyl-3-methylimidazolim bromide; toluene-4-sulfonic acid; 1-butyl-3-methylimidazolium Tetrafluoroborate at 115℃; for 13h; | 80% |
- 31005-03-5
7-allyloxycoumarin
- 93-35-6
7-hydroxy-2H-chromen-2-one
| Conditions | Yield |
|---|---|
| With ammonium formate; palladium on activated charcoal In methanol for 1h; Heating; | 98% |
| With boron trichloride; tetra-(n-butyl)ammonium iodide In dichloromethane at -78 - 20℃; for 2h; dealkylation; | 96% |
| Multi-step reaction with 4 steps 1.1: ozone; DMF / CH2Cl2 / -30 °C 1.2: 62 percent / dimethylsulfide 2.1: rabbit muscle aldolase; (2-hydroxypropyl)-β-cyclodextrin / 48 h / 20 °C / pH 7.5 2.2: 35 percent / acid phoshatase / pH 4.8 3.1: transketolase extract 4.1: bovine serum albumin; Tris buffer / pH 8.2 View Scheme |
- 10387-49-2
7-acetyloxycoumarin
- 93-35-6
7-hydroxy-2H-chromen-2-one
| Conditions | Yield |
|---|---|
| With methanol; zinc | 97% |
| With sodium hydrogen telluride; acetic acid In ethanol for 0.5h; Heating; | 90% |
| With mesoporous silica-supported (Salen) Co(II) catalyst In methanol at 20℃; for 1.5h; chemoselective reaction; | 90% |
| With entrapped lipase-PEG In hexane; isopropyl alcohol at 36℃; Enzyme kinetics; Further Variations:; Reagents; |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 0.0583333h; Microwave irradiation; | 92% |
| With sulfuric acid at 100℃; for 2.5h; | 74.2% |
| With sulfuric acid at 20 - 100℃; for 3h; von Pechmann Cycloaddition; | 71% |
| Conditions | Yield |
|---|---|
| With ytterbium(III) trifluoromethanesulfonate hydrate at 80℃; for 0.0333333h; Reagent/catalyst; Microwave irradiation; | 92% |
| With para-chlorotoluene; zeolite H-beta at 150℃; for 20h; | 60% |
| With H-BEA In various solvent(s) at 150℃; for 20h; | 60% |
| With iron(III) chloride; silver trifluoromethanesulfonate; trifluoroacetic acid In 1,2-dichloro-ethane at 30℃; for 15h; | 59% |
| With iron(III) chloride; silver trifluoromethanesulfonate In 1,2-dichloro-ethane; trifluoroacetic acid at 30℃; | 55% |
| Conditions | Yield |
|---|---|
| With formic acid; rhodium(II) acetate dimer; sodium acetate In neat (no solvent) at 100℃; for 3h; Molecular sieve; Inert atmosphere; regioselective reaction; | 92% |
- 94739-97-6
7-furoyloxycoumarin
A
- 93-35-6
7-hydroxy-2H-chromen-2-one
B
- 94740-05-3
8-(Furan-2-carbonyl)-7-hydroxy-chromen-2-one
C
- 94740-04-2
6-(Furan-2-carbonyl)-7-hydroxy-chromen-2-one
| Conditions | Yield |
|---|---|
| In ethanol for 48h; Irradiation; | A 90% B 80 mg C 170 % |
| In ethanol for 48h; Irradiation; | A 90 mg B 80 mg C 170 mg |
| In ethanol for 48h; Irradiation; | A 90 mg B 80 mg C 170 mg |
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Specification
The 7-Hydroxycoumarin, with the CAS registry number 93-35-6, is also known as Umbelliferone. It belongs to the product categories of Coumarins; Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; HU - HZ Environmental Standards; Metabolites Fluorescent Probes, Labels, Particles and Stains; Alphabetic; Fluorescent Labels; H; Other Fluorescent Labels; Pesticides & Metabolites. Its EINECS number is 202-240-3. This chemical's molecular formula is C9H6O3 and molecular weight is 162.14. What's more, its systematic name is 7-Hydroxy-2H-chromen-2-one. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and dry place. It is used as fluorescent indicator and acid-base indicator.
Physical properties of 7-Hydroxycoumarin are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 9.31; (6)ACD/BCF (pH 7.4): 7.07; (7)ACD/KOC (pH 5.5): 171.70; (8)ACD/KOC (pH 7.4): 130.29; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 41.648 cm3; (15)Molar Volume: 115.527 cm3; (16)Polarizability: 16.511×10-24cm3; (17)Surface Tension: 59.5 dyne/cm; (18)Density: 1.403 g/cm3; (19)Flash Point: 181.176 °C; (20)Enthalpy of Vaporization: 65.513 kJ/mol; (21)Boiling Point: 382.081 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 7-acetoxy-chromen-2-one by heating. This reaction will need reagents sodium hydrogen telluride, acetic acid and solvent ethanol with the reaction time of 30 min. The yield is about 90%.
Uses of 7-Hydroxycoumarin: it can be used to produce 2,4-dihydroxy-trans-cinnamic acid at the temperature of 80 °C. It will need reagent aq. KOH with the reaction time of 1 hour. The yield is about 62%.
When you are using this chemical, please be cautious about it as the following:
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. When using it, you need to wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc2c1ccc(=O)o2)O
(2)Std. InChI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
(3)Std. InChIKey: ORHBXUUXSCNDEV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 450mg/kg (450mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 1330, 1968. |