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3048-48-4

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Basic Information
CAS No.: 3048-48-4
Name: Benzothiazole, 4-methyl- (7CI,8CI,9CI)
Article Data: 10
Molecular Structure:
Molecular Structure of 3048-48-4 (Benzothiazole, 4-methyl- (7CI,8CI,9CI))
Formula: C8H7NS
Molecular Weight: 149.216
Synonyms: Benzothiazole, 4-methyl- (7CI,8CI,9CI);4-methyl-1,3-benzothiazole;4-Methyl-Benzothiazole;Benzothiazole, 4-Methyl-
Density: 1.217 g/cm3
Boiling Point: 247.944 °C at 760 mmHg
Flash Point: 108.072 °C
PSA: 41.13000
LogP: 2.60470
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Specification

The 4-Methylbenzothiazole, with the CAS registry number 3048-48-4, is also known as Benzothiazole, 4-methyl-. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C8H7NS and molecular weight is 149.21. What's more, its systematic name is 4-Methyl-1,3-benzothiazole.

Physical properties of 4-Methylbenzothiazole are: (1)ACD/LogP: 2.274; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.47; (6)ACD/BCF (pH 7.4): 31.47; (7)ACD/KOC (pH 5.5): 410.95; (8)ACD/KOC (pH 7.4): 410.99; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 45.396 cm3; (15)Molar Volume: 122.528 cm3; (16)Polarizability: 17.996×10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.218 g/cm3; (19)Flash Point: 108.072 °C; (20)Enthalpy of Vaporization: 46.549 kJ/mol; (21)Boiling Point: 247.944 °C at 760 mmHg; (22)Vapour Pressure: 0.04 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c2c(cccc2sc1)C
(2)Std. InChI: InChI=1S/C8H7NS/c1-6-3-2-4-7-8(6)9-5-10-7/h2-5H,1H3
(3)Std. InChIKey: PIUXNZAIHQAHBY-UHFFFAOYSA-N