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13673-63-7

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Basic Information
CAS No.: 13673-63-7
Name: 3-METHYL-1,3-BENZOXAZOLE-2(3H)-THIONE
Article Data: 1
Molecular Structure:
Molecular Structure of 13673-63-7 (3-METHYL-1,3-BENZOXAZOLE-2(3H)-THIONE)
Formula: C8H7NOS
Molecular Weight: 165.216
Synonyms: 2-Benzoxazolinethione,3-methyl- (6CI,7CI,8CI);3-Methyl-2(3H)-benzoxazolethione;3-Methyl-3H-benzoxazole-2-thione;3-Methylbenzoxazolethione;3-Methylbenzoxazoline-2-thione;N-Methylbenzoxazoline-2-thione;
Density: 1.35g/cm3
Melting Point: 132-135 °C
Boiling Point: 247.3 °C at 760 mmHg
Flash Point: 103.4 °C
Hazard Symbols: HarmfulXn
Risk Codes: 36/37/38-20/21/22
Safety: 36/37/39-26-22
PSA: 50.16000
LogP: 2.50080
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Specification

The 2(3H)-Benzoxazolethione,3-methyl-, with CAS registry number 13673-63-7, has the systematic name of 3-methyl-1,3-benzoxazole-2(3H)-thione. Its IUPAC name is 3-methyl-1,3-benzoxazole-2-thione. This chemical is a kind of light brown needles. And the chemical formula of this chemical is C8H7NOS.

Physical properties of 2(3H)-Benzoxazolethione,3-methyl-: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.53; (6)ACD/BCF (pH 7.4): 13.53; (7)ACD/KOC (pH 5.5): 224.55; (8)ACD/KOC (pH 7.4): 224.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 46.69 cm3; (15)Molar Volume: 121.8 cm3; (16)Polarizability: 18.51×10-24cm3; (17)Surface Tension: 64.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 103.4 °C; (20)Enthalpy of Vaporization: 48.45 kJ/mol; (21)Boiling Point: 247.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0258 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methylsulfanyl-benzooxazole. This reaction will need reagent iodine. The reaction temperature is 180 ℃. The yield is about 53%.

When you are using this chemical, please be cautious about it as the following:
The 2(3H)-Benzoxazolethione,3-methyl- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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=C2Oc1ccccc1N2C
(2)InChI: InChI=1/C8H7NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3
(3)InChIKey: VMOIPIVQHVFUFO-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H7NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3
(5)Std. InChIKey: VMOIPIVQHVFUFO-UHFFFAOYSA-N