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CAS No.: | 883-92-1 |
---|---|
Name: | 6-CHLORO-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C10H5ClO4 |
Molecular Weight: | 224.6 |
Synonyms: | 3-Carboxy-6-chlorocoumarin;6-Chlorocoumarin-3-carboxylic acid;NSC 115552; |
EINECS: | 145-458-8 |
Density: | 1.612 g/cm3 |
Melting Point: | 193 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 426.5 °C at 760 mmHg |
Flash Point: | 211.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
PSA: | 67.51000 |
LogP: | 2.14460 |
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The 2H-1-Benzopyran-3-carboxylicacid, 6-chloro-2-oxo-, with CAS registry number 883-92-1, has the systematic name of 6-chloro-2-oxo-2H-chromene-3-carboxylic acid. Besides this, it is also called 6-chloro-2-oxochromene-3-carboxylic acid. And the chemical formula of this chemical is C10H5ClO4.
Physical properties of 2H-1-Benzopyran-3-carboxylicacid, 6-chloro-2-oxo-: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.649; (12)Molar Refractivity: 50.76 cm3; (13)Molar Volume: 139.2 cm3; (14)Polarizability: 20.12×10-24cm3; (15)Surface Tension: 68.8 dyne/cm; (16)Density: 1.612 g/cm3; (17)Flash Point: 211.7 °C; (18)Enthalpy of Vaporization: 71.82 kJ/mol; (19)Boiling Point: 426.5 °C at 760 mmHg; (20)Vapour Pressure: 4.93E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by 6-chloro-2-oxo-2H-chromene-3-carboxylic acid ethyl ester. This reaction will need reagent 20% aq. NaOH. The reaction time is 2 hour(s). The yield is about 94%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc1OC(=O)/C(=C\c1c2)C(=O)O
(2)InChI: InChI=1/C10H5ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
(3)InChIKey: FOEGEQQPOKZIAB-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C10H5ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
(5)Std. InChIKey: FOEGEQQPOKZIAB-UHFFFAOYSA-N