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CAS No.: | 1945-78-4 |
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Name: | 2,2'-METHYLENEBISBENZOTHIAZOLE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C15H10N2S2 |
Molecular Weight: | 282.39 |
Synonyms: | 2,2'-Methylenebisbenzothiazole;Bis(2-benzothiazolyl)methane; |
EINECS: | 217-744-9 |
Density: | 1.394 g/cm3 |
Melting Point: | 92-96 °C |
Boiling Point: | 452.3 °C at 760 mmHg |
Flash Point: | 216.5 °C |
Appearance: | greenish-yellow to light green crystalline powder |
Risk Codes: | 36/37/38 |
Safety: | 24/25 |
PSA: | 82.26000 |
LogP: | 4.49680 |
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The Benzothiazole,2,2'-methylenebis-, with the CAS registry number 1945-78-4, is also known as 2,2'-Methanediylbis(1,3-benzothiazole). Its EINECS registry number is 217-744-9. This chemical's molecular formula is C15H10N2S2 and molecular weight is 282.38. What's more, its IUPAC name is called 2-(1,3-Benzothiazol-2-ylmethyl)-1,3-benzothiazole. During using it, you should avoid contacting with skin and eyes and ensure ventilation. In addition, this chemical should be stored in a cool, dry and sealing place.
Physical properties about Benzothiazole,2,2'-methylenebis- are: (1)ACD/LogP: 4.74; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.73; (4)ACD/LogD (pH 7.4): 4.74; (5)ACD/BCF (pH 5.5): 2336.19; (6)ACD/BCF (pH 7.4): 2337.65; (7)ACD/KOC (pH 5.5): 8968.01; (8)ACD/KOC (pH 7.4): 8973.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 82.26 Å2; (13)Index of Refraction: 1.77; (14)Molar Refractivity: 84.2 cm3; (15)Molar Volume: 202.4 cm3; (16)Polarizability: 33.38×10-24 cm3; (17)Surface Tension: 67.6 dyne/cm; (18)Density: 1.394 g/cm3; (19)Flash Point: 216.5 °C; (20)Enthalpy of Vaporization: 68.42 kJ/mol; (21)Boiling Point: 452.3 °C at 760 mmHg; (22)Vapour Pressure: 6.07E-08 mmHg at 25 °C.
Preparation of Benzothiazole,2,2'-methylenebis-: this chemical can be prepared by 2-methyl-benzothiazole with 2-chloro-benzothiazole. This reaction needs reagent n-butylmagnesium bromide and solvent tetrahydrofuran at the condition of heating. The reaction time is 5 hours. The yield is 55 %. The reaction equation is as followed:
Uses of Benzothiazole,2,2'-methylenebis-: it can be used to produce other chemicals. For example, it is used to produce bis-benzothiazol-2-yl-methanone. The reaction occurs with reagent 1 M NaOMe and solvent methanol at ambient temperature for 3 days. The yield is 72 %. The reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: n1c4ccccc4sc1Cc2nc3ccccc3s2
(2) InChI: InChI=1/C15H10N2S2/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15/h1-8H,9H2
(3) InChIKey: ZRXNLCFJIKBZCA-UHFFFAOYAU