Name: 2-Mercapto-5-methylbenzoxazole
SKU: 22876-22-8

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Basic Information

Molecular Structure:
CAS No.:	22876-22-8
Name:	2-Mercapto-5-methylbenzoxazole
Article Data:	44

Formula:	C₈H₇NOS
Molecular Weight:	165.216
Synonyms:	2-Benzoxazolinethione,5-methyl- (8CI);2-Mercapto-5-methylbenzoxazole;5-Methyl-2(3H)-benzoxazolethione;5-Methyl-2-benzoxazolinethione;5-Methyl-2-thioxobenzoxazoline;
Density:	1.34 g/cm³
Melting Point:	223-225 °C
Boiling Point:	260.9 °C at 760 mmHg
Flash Point:	111.6 °C
Hazard Symbols:	R36/37/38:对眼睛、呼吸道和皮肤有刺激作用。;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	61.02000
LogP:	2.79880

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Specification

The CAS register number of 2-Mercapto-5-methylbenzoxazole is 22876-22-8. It also can be called as 2(3H)-Benzoxazolethione,5-methyl- and the IUPAC name about this chemical is 5-methyl-3H-1,3-benzoxazole-2-thione. The molecular formula about this chemical is C₈H₇NOS and the molecular weight is 165.21.

Physical properties about 2-Mercapto-5-methylbenzoxazole are: (1)ACD/LogP: 2.49; (2)ACD/LogD (pH 5.5): 1.85; (3)ACD/LogD (pH 7.4): 0.98; (4)ACD/BCF (pH 5.5): 7.09; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 58.64; (7)ACD/KOC (pH 7.4): 8.04; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 44.56Å²; (11)Index of Refraction: 1.682; (12)Molar Refractivity: 46.45 cm³; (13)Molar Volume: 122.5 cm³; (14)Polarizability: 18.41x10^-24cm³; (15)Surface Tension: 63.4 dyne/cm; (16)Enthalpy of Vaporization: 49.86 kJ/mol; (17)Boiling Point: 260.9 °C at 760 mmHg; (18)Vapour Pressure: 0.0119 mmHg at 25°C.

Preparation: this chemical can be prepared by N-(2-hydroxy-5-methylphenyl)-N'-methylthiourea. This reaction will need reagent acetic acid. The reaction time is 1 hour(s) at heating. The yield is about 49%.

Uses of 2-Mercapto-5-methylbenzoxazole: it can be used to produce 5-methyl-3H-benzooxazole-2-thione at temperature of 95 - 100 ℃. This reaction will need reagent phosphorus oxychloride, phosphorus pentachloride with reaction time of 2.5 hour(s). The yield is about 74%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C2Oc1ccc(cc1N2)C
(2)InChI: InChI=1/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(11)10-7/h2-4H,1H3,(H,9,11)
(3)InChIKey: SSWZUOXLFTXIEZ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(11)10-7/h2-4H,1H3,(H,9,11)
(5)Std. InChIKey: SSWZUOXLFTXIEZ-UHFFFAOYSA-N