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| CAS No.: | 15805-10-4 |
|---|---|
| Name: | 5,5'-methylenebis(1H-benzotriazole) |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C13H10N6 |
| Molecular Weight: | 250.263 |
| Synonyms: | 1H-Benzotriazole,5,5'-methylenebis- (8CI,9CI);5,5'-Methylenebis(benzotriazole); |
| EINECS: | 239-903-1 |
| Density: | 1.502 g/cm3 |
| Melting Point: | 238-240℃ |
| Boiling Point: | 543.07 °C at 760 mmHg |
| Flash Point: | 261.918 °C |
| PSA: | 83.14000 |
| LogP: | 1.82000 |
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- Total:27 Page 1 of 1 1
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Specification
The 1H-Benzotriazole,6,6'-methylenebis-, with the CAS registry number 15805-10-4, is also known as 5,5'-Methylenebis(2H-benzotriazole). Its EINECS registry number is 239-903-1. This chemical's molecular formula is C13H10N6 and molecular weight is 250.26. What's more, its IUPAC name is called 5-(2H-Benzotriazol-5-ylmethyl)-2H-benzotriazole.
Physical properties about 1H-Benzotriazole,6,6'-methylenebis- are: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 1.43; (6)ACD/BCF (pH 7.4): 1.16; (7)ACD/KOC (pH 5.5): 44.94; (8)ACD/KOC (pH 7.4): 36.40; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.14 Å2; (13)Index of Refraction: 1.819; (14)Molar Refractivity: 72.484 cm3; (15)Molar Volume: 166.607 cm3; (16)Polarizability: 28.735×10-24cm3; (17)Surface Tension: 96.207 dyne/cm; (18)Density: 1.502 g/cm3; (19)Flash Point: 261.918 °C; (20)Enthalpy of Vaporization: 82.135 kJ/mol; (21)Boiling Point: 543.07 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1c2ccc(cc2nn1)Cc4ccc3nnnc3c4
(2) InChI: InChI=1S/C13H10N6/c1-3-10-12(16-18-14-10)6-8(1)5-9-2-4-11-13(7-9)17-19-15-11/h1-4,6-7H,5H2,(H,14,16,18)(H,15,17,19)
(3) InChIKey: IWASLBFJTMJYHF-UHFFFAOYSA-N