Basic information
- Name:
Carbonic acid,bis(1H-benzotriazol-1-yl) ester
- Superlist Name:
- Bis(1H-benzotriazol-1-yl) carbonate
- CAS No.:
88544-01-8
- Molecular Structure:
- Formula:
- C13H8N6O3
- Molecular Weight:
- 296.24
- Synonyms:
- 1H-Benzotriazole,1,1'-[carbonylbis(oxy)]bis- (9CI);1,1'-(Carbonyldioxy)dibenzotriazole;Di(1-benzotriazolyl) carbonate;di(benzotriazol-1-yl)carbonate;
- Density:
- 1.659 g/cm3
- Melting Point:
- 150 °C
- Boiling Point:
- 499.847 °C at 760 mmHg
- Flash Point:
- 256.098 °C
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Specification
The Bis(1H-benzotriazol-1-yl) carbonate, with CAS registry number 88544-01-8, has the systematic name of 1,1'-[carbonylbis(oxy)]bis(1H-benzotriazole). Besides this, it is also BIS(Hydroxybenzotriazolyl) carbonate. And the chemical formula of this chemical is C13H8N6O3.
Physical properties of Bis(1H-benzotriazol-1-yl) carbonate: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 163; (6)ACD/BCF (pH 7.4): 163; (7)ACD/KOC (pH 5.5): 1334; (8)ACD/KOC (pH 7.4): 1334; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 96.95 Å2; (13)Index of Refraction: 1.796; (14)Molar Refractivity: 76.019 cm3; (15)Molar Volume: 178.562 cm3; (16)Polarizability: 30.136×10-24cm3; (17)Surface Tension: 76.677 dyne/cm; (18)Density: 1.659 g/cm3; (19)Flash Point: 256.098 °C; (20)Enthalpy of Vaporization: 76.833 kJ/mol; (21)Boiling Point: 499.847 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by benzotriazol-1-ol and chlorocarbonic acid trichloromethyl ester. This reaction will need reagent benzene. The reaction time is 2 hour(s). The yield is about 70%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(On2nnc1ccccc12)On4nnc3ccccc34
(2)InChI: InChI=1/C13H8N6O3/c20-13(21-18-11-7-3-1-5-9(11)14-16-18)22-19-12-8-4-2-6-10(12)15-17-19/h1-8H
(3)InChIKey: PPQNDCSTOHZQEH-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C13H8N6O3/c20-13(21-18-11-7-3-1-5-9(11)14-16-18)22-19-12-8-4-2-6-10(12)15-17-19/h1-8H
(5)Std. InChIKey: PPQNDCSTOHZQEH-UHFFFAOYSA-N