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20461-89-6

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Basic Information
CAS No.: 20461-89-6
Name: 1,3-DITHIANE-2-CARBOXYLIC ACID
Article Data: 22
Cas Database
Molecular Structure:
Molecular Structure of 20461-89-6 (1,3-DITHIANE-2-CARBOXYLIC ACID)
Formula: C5H8O2S2
Molecular Weight: 164.249
Synonyms: m-Dithiane-2-carboxylicacid (8CI);NSC 193341;
Density: 1.395 g/cm3
Melting Point: 115-116 °C
Boiling Point: 354.7 °C at 760 mmHg
Flash Point: 168.3 °C
PSA: 87.90000
LogP: 1.26720
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Specification

The 1,3-Dithiane-2-carboxylicacid, with the CAS registry number 20461-89-6, is also known as NSC 193341. This chemical's molecular formula is C5H8O2S2 and molecular weight is 164.2458. Its IUPAC name is called 1,3-dithiane-2-carboxylic acid.

Physical properties of 1,3-Dithiane-2-carboxylicacid: (1)ACD/LogP: 0.70; (2)ACD/LogD (pH 5.5): -1.97; (3)ACD/LogD (pH 7.4): -2.99; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.611; (12)Molar Refractivity: 40.87 cm3; (13)Molar Volume: 117.6 cm3; (14)Surface Tension: 58.6 dyne/cm; (15)Density: 1.395 g/cm3; (16)Flash Point: 168.3 °C; (17)Enthalpy of Vaporization: 65.9 kJ/mol; (18)Boiling Point: 354.7 °C at 760 mmHg; (19)Vapour Pressure: 5.48E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CSC(SC1)C(=O)O
(2)InChI: InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
(3)InChIKey: BZBYEAWKJNCPLB-UHFFFAOYSA-N