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55699-85-9

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Basic Information
CAS No.: 55699-85-9
Name: 2,3-BIS(METHYLTHIO)-1,4-NAPHTHALENEDIONE
Molecular Structure:
Molecular Structure of 55699-85-9 (2,3-BIS(METHYLTHIO)-1,4-NAPHTHALENEDIONE)
Formula: C12H10O2S2
Molecular Weight: 250.342
Synonyms: 1,4-Naphthoquinone,2,3-bis(methylthio)- (6CI,7CI);2,3-Di(methylthio)-1,4-naphthoquinone;NSC523486;2,3-Bis(methylsulfanyl)naphthalene-1,4-dione;
Density: 1.35 g/cm3
Boiling Point: 369.4 °C at 760 mmHg
Flash Point: 160.1 °C
Hazard Symbols: IrritantXi
PSA: 84.74000
LogP: 3.00320
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Specification

The 1,4-Naphthalenedione,2,3-bis(methylthio)-, with the CAS registry number 55699-85-9, is also known as 2,3-Di(methylthio)-1,4-naphthoquinone. This chemical's molecular formula is C12H10O2S2 and molecular weight is 250.34. What's more, its systematic name is 2,3-bis(methylsulfanyl)naphthalene-1,4-dione.

Physical properties of 1,4-Naphthalenedione,2,3-bis(methylthio)- are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 84.74 Å2; (7)Index of Refraction: 1.66; (8)Molar Refractivity: 68.19 cm3; (9)Molar Volume: 184.7 cm3; (10)Polarizability: 27.03×10-24cm3; (11)Surface Tension: 57.2 dyne/cm; (12)Density: 1.35 g/cm3; (13)Flash Point: 160.1 °C; (14)Enthalpy of Vaporization: 61.62 kJ/mol; (15)Boiling Point: 369.4 °C at 760 mmHg; (16)Vapour Pressure: 1.19E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC1=C(C(=O)C2=CC=CC=C2C1=O)SC
(2)InChI: InChI=1S/C12H10O2S2/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
(3)InChIKey: YNEAIJHYQCGCSC-UHFFFAOYSA-N