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CAS No.: | 19484-57-2 |
---|---|
Name: | 6-CHLORO-4-HYDROXYCOUMARIN |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C9H5ClO3 |
Molecular Weight: | 196.59 |
Synonyms: | Coumarin,6-chloro-4-hydroxy- (6CI,8CI);4-Hydroxy-6-chlorochromen-2-one;4-Hydroxy-6-chlorocoumarin;6-Chloro-4-hydroxycoumarin; |
EINECS: | 145-863-9 |
Density: | 1.585 g/cm3 |
Melting Point: | 291 °C (dec.)(lit.) |
Boiling Point: | 392.613 °C at 760 mmHg |
Flash Point: | 191.246 °C |
Appearance: | Slightly beige crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 50.44000 |
LogP: | 2.15200 |
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The CAS register number of 2H-1-Benzopyran-2-one,6-chloro-4-hydroxy- is 19484-57-2. It also can be called as 4-Hydroxy-6-chlorocoumarin and the systematic name about this chemical is 6-chloro-4-hydroxy-2H-chromen-2-one. The molecular formula about this chemical is C9H5ClO3 and the molecular weight is 196.59. It belongs to the following product categories which include Coumarins; Building Blocks; CoumarinsHeterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks and so on.
Physical properties about 2H-1-Benzopyran-2-one,6-chloro-4-hydroxy- are: (1)ACD/LogP: 2.30; (2)ACD/LogD (pH 5.5): 1; (3)ACD/BCF (pH 5.5): 4; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 46; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 46.53 Å2; (11)Index of Refraction: 1.668; (12)Molar Refractivity: 46.248 cm3; (13)Molar Volume: 124.027 cm3; (14)Polarizability: 18.334x10-24cm3; (15)Surface Tension: 67.919 dyne/cm; (16)Density: 1.585 g/cm3; (17)Flash Point: 191.246 °C; (18)Enthalpy of Vaporization: 67.75 kJ/mol; (19)Boiling Point: 392.613 °C at 760 mmHg.
Preparation: this chemical can be prepared by 6-chloro-2-trichloromethyl-chromen-4-one. This reaction is a kind of hydrolysis. This reaction will need reagent of KOH and solvent of methanol. This reaction needs heating and reaction time is 0.5 hour. The yield is about 45%.
Uses of 2H-1-Benzopyran-2-one,6-chloro-4-hydroxy-: it can be used to produce 2-chloro-8,9-dihydroxy-benzo[4,5]furo[3,2-c]chromen-6-one with benzene-1,2-diol. This reaction will need reagent of ascorbic acid. This reaction needs tyrosinase and reaction pH is 6.8. The reaction time is 1 hour with room temperature.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2OC(=O)/C=C(/O)c2c1
(2)InChI: InChI=1/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
(3)InChIKey: HUMZENGQNOATEQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
(5)Std. InChIKey: HUMZENGQNOATEQ-UHFFFAOYSA-N