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439608-30-7

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Basic Information
CAS No.: 439608-30-7
Name: 2-Methylthio-5-methylbenzoxazole
Article Data: 6
Molecular Structure:
Molecular Structure of 439608-30-7 (2-Methylthio-5-methylbenzoxazole)
Formula: C9H9NOS
Molecular Weight: 179.243
Synonyms: 2-METHYLTHIO-5-METHYLBENZOXAZOLE;5-Methyl-2-(methylthio)benzoxazole;2-Methylthio-6-methylbenzoxazole;5-Methyl-2-methylsulfanyl-benzooxazole
Density: 1.23 g/cm3
Melting Point: 292 °C
Boiling Point: 292.2 °C at 760 mmHg
Flash Point: 130.518 °C
PSA: 51.33000
LogP: 2.85810
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Specification

The 2-Methylthio-5-methylbenzoxazole, with cas registry number 439608-30-7,  has the systematic name of 5-methyl-2-(methylsulfanyl)-1,3-benzoxazole. Besides this, it is also called benzoxazole, 5-methyl-2-(methylthio)-. And the chemical formula of this chemical is C9H9NOS.

Physical properties about this chemical are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 194; (6)ACD/BCF (pH 7.4): 194; (7)ACD/KOC (pH 5.5): 1513; (8)ACD/KOC (pH 7.4): 1513; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.33 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 51.853 cm3; (15)Molar Volume: 145.684 cm3; (16)Polarizability: 20.556×10-24cm3; (17)Surface Tension: 51.365 dyne/cm; (18)Enthalpy of Vaporization: 51.038 kJ/mol; (19)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc2nc(SC)oc2cc1
(2)InChI: InChI=1/C9H9NOS/c1-6-3-4-8-7(5-6)10-9(11-8)12-2/h3-5H,1-2H3
(3)InChIKey: ZTFNBYIVUMSVKZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10-9(11-8)12-2/h3-5H,1-2H3
(5)Std. InChIKey: ZTFNBYIVUMSVKZ-UHFFFAOYSA-N