5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one-7-carboxylic acid supplier

Name
5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1H-2-BENZOPYRAN-1-ONE-7-CARBOXYLIC ACID
EINECS
CAS No. 16281-39-3
Article Data9
CAS DataBase
Density 1.539 g/cm³
Solubility
Melting Point
Formula C₁₁H₉ClO₅
Boiling Point 521.4 °C at 760 mmHg
Molecular Weight 256.642
Flash Point 269.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 7-Isochromancarboxylicacid, 5-chloro-8-hydroxy-3-methyl-1-oxo- (7CI,8CI);3-Methyl-5-chloro-8-hydroxy-3,4-dihydroisocoumarin-7-carboxylicacid;5-Chloro-3,4-dihydro-8-hydroxy-3-methylisocoumarin-7-carboxylic acid;5-Chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin-7-carboxylic acid;7-Carboxy-5-chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin;
PSA 83.83000
LogP 1.84520

5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one-7-carboxylic acid Specification

The 1H-2-Benzopyran-7-carboxylicacid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-, with the CAS registry number 16281-39-3, is also known as 7-Carboxy-5-chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin. This chemical's molecular formula is C₁₁H₉ClO₅ and molecular weight is 256.64. What's more, its systematic name is 5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid. It is a hydrolysate of ochratoxin A.

Physical properties of 1H-2-Benzopyran-7-carboxylicacid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo- are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.12; (8)ACD/KOC (pH 7.4): 1.99; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 58.57 cm³; (15)Molar Volume: 166.7 cm³; (16)Polarizability: 23.22×10^-24cm³; (17)Surface Tension: 62.5 dyne/cm; (18)Density: 1.539 g/cm³; (19)Flash Point: 269.2 °C; (20)Enthalpy of Vaporization: 83.66 kJ/mol; (21)Boiling Point: 521.4 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-11 mmHg at 25°C.

Preparation of 1H-2-Benzopyran-7-carboxylicacid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-: this chemical can be prepared by N,N-diethyl-2-methoxy-3-(diethylcarbamoyl)-5-chloro-6-allylbenzamide by heating. This reaction will need reagent 6N HCl with the reaction time of 4 days. The yield is about 49%.

1H-2-Benzopyran-7-carboxylicacid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo- can be prepared by N,N-diethyl-2-methoxy-3-(diethylcarbamoyl)-5-chloro-6-allylbenzamide by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC(Cc1c2c(O)c(cc1Cl)C(=O)O)C
(2)Std. InChI: InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)
(3)Std. InChIKey: OSFWJKYWJMZKSM-UHFFFAOYSA-N

Product Name

5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1H-2-BENZOPYRAN-1-ONE-7-CARBOXYLIC ACID

5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one-7-carboxylic acid Specification

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