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51762-52-8

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Basic Information
CAS No.: 51762-52-8
Name: 9-OXO-9H-THIOXANTHENE-3-CARBOXYLIC ACID&
Article Data: 1
Molecular Structure:
Molecular Structure of 51762-52-8 (9-OXO-9H-THIOXANTHENE-3-CARBOXYLIC ACID&)
Formula: C14H8O5S
Molecular Weight: 288.281
Synonyms: 9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide;NSC683527;
EINECS: 257-392-3
Density: 1.587 g/cm3
Melting Point: 280-283 °C(lit.)
Boiling Point: 600.224 °C at 760 mmHg
Flash Point: 316.805 °C
PSA: 96.89000
LogP: 2.84280
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Specification

The 3-Carboxythioxanthone10,10-dioxide, with the CAS registry number 51762-52-8, is also known as 9H-Thioxanthene-3-carboxylic acid, 9-oxo-, 10,10-dioxide. This chemical's molecular formula is C14H8O5S and molecular weight is 256.28. What's more, its systematic name is 9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide. This chemical should be sealed and stored in a cool and dry place.

Physical properties of 3-Carboxythioxanthone10,10-dioxide are: (1)ACD/LogP: 2.4; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.59; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 96.89 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 69.248 cm3; (15)Molar Volume: 181.671 cm3; (16)Polarizability: 27.452×10-24cm3; (17)Surface Tension: 72.3 dyne/cm; (18)Density: 1.587 g/cm3; (19)Flash Point: 316.805 °C; (20)Enthalpy of Vaporization: 93.952 kJ/mol; (21)Boiling Point: 600.224 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c3ccc2C(=O)c1c(cccc1)S(=O)(=O)c2c3
(2)Std. InChI: InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-11(9)20(18,19)12-7-8(14(16)17)5-6-10(12)13/h1-7H,(H,16,17)
(3)Std. InChIKey: KTMTUGYSHWKLNN-UHFFFAOYSA-N