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Coumarin-6-sulfonyl chloride

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Name

Coumarin-6-sulfonyl chloride

EINECS N/A
CAS No. 10543-42-7 Density 1.591 g/cm3
PSA 72.73000 LogP 2.80130
Solubility Slightly soluble in water. Melting Point 110-113
Formula C9H5ClO4S Boiling Point 431.6 °C at 760 mmHg
Molecular Weight 244.655 Flash Point 214.8 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 10543-42-7 (COUMARIN-6-SULFONYL CHLORIDE) Hazard Symbols CorrosiveC
Synonyms

Coumarin,6-(chlorosulfonyl)- (6CI,7CI,8CI);2-Oxo-2H-1-benzopyran-6-sulfonyl chloride;2-Oxo-2H-chromene-6-sulfonyl chloride;6-(Chlorosulfonyl)chromen-2-one;6-(Chlorosulfonyl)coumarin;6-Coumarinsulfonyl chloride;

Article Data 4

Coumarin-6-sulfonyl chloride Specification

The Coumarin-6-sulfonyl chloride is an organic compound with the formula C9H5ClO4S. The IUPAC name of this chemical is 2-oxochromene-6-sulfonyl chloride. With the CAS registry number 10543-42-7, it is also named as 2H-1-Benzopyran-6-sulfonyl chloride, 2-oxo-.

Physical properties about Coumarin-6-sulfonyl chloride are: (1)ACD/LogP: 1.16; (2)ACD/LogD (pH 5.5): 1.16; (3)ACD/LogD (pH 7.4): 1.16; (4)ACD/BCF (pH 5.5): 4.48; (5)ACD/BCF (pH 7.4): 4.48; (6)ACD/KOC (pH 5.5): 101.73; (7)ACD/KOC (pH 7.4): 101.73; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 68.82 Å2; (11)Index of Refraction: 1.619; (12)Molar Refractivity: 54 cm3; (13)Molar Volume: 153.7 cm3; (14)Polarizability: 21.41×10-24cm3; (15)Surface Tension: 56.9 dyne/cm; (16)Density: 1.591 g/cm3; (17)Flash Point: 214.8 °C; (18)Enthalpy of Vaporization: 68.72 kJ/mol; (19)Boiling Point: 431.6 °C at 760 mmHg; (20)Vapour Pressure: 1.19E-07 mmHg at 25°C.

Uses of Coumarin-6-sulfonyl chloride: it can be used to produce 2-oxo-2H-chromene-6-sulfonic acid o-tolyl ester at temperature of 60 - 70 °C. It will need reagent 5N NaOH with reaction time of 1 hour. The yield is about 35%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)c2ccc1OC(=O)/C=C\c1c2
(2)InChI: InChI=1/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
(3)InChIKey: HQIPMBGUDSOVEA-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
(5)Std. InChIKey: HQIPMBGUDSOVEA-UHFFFAOYSA-N

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