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CAS No.: | 96549-95-0 |
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Name: | Benzeneethanol, 3-(2H-benzotriazol-2-yl)-4-hydroxy- |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C14H13N3O2 |
Molecular Weight: | 255.276 |
Synonyms: | 2-(2'-Hydroxy-5'-(2-hydroxyethyl)phenyl)benzotriazole;2-[2-Hydroxy-5-(2-hydroxyethylphenyl)]-2H-benzotriazole;2-[2'-Hydroxy-5'-(2-hydroxyethyl)phenyl]-2H-benzotriazole; |
Density: | 1.363 g/cm3 |
Boiling Point: | 500.976 °C at 760 mmHg |
Flash Point: | 256.781 °C |
PSA: | 71.17000 |
LogP: | 1.66090 |
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The Benzeneethanol,3-(2H-benzotriazol-2-yl)-4-hydroxy-, with the CAS registry number 96549-95-0, is also known as 2-(2H-Benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol. It belongs to the classification codes of TSCA Flag E [Subject to the Section 5(e) Consent Order of TSCA]; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]; TSCA Flag S [Substance is identified in a proposed or final SNUR; (Significant New Use Rule) under TSCA]. This chemical's molecular formula is C14H13N3O2 and molecular weight is 255.10. What's more, its IUPAC name is called 2-(Benzotriazol-2-yl)-4-(2-hydroxyethyl)phenol.
Physical properties about Benzeneethanol,3-(2H-benzotriazol-2-yl)-4-hydroxy- are: (1)ACD/LogP: 2.981; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 108.02; (6)ACD/BCF (pH 7.4): 79.05; (7)ACD/KOC (pH 5.5): 992.20; (8)ACD/KOC (pH 7.4): 726.16; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 71.17 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 71.186 cm3; (15)Molar Volume: 187.253 cm3; (16)Polarizability: 28.22×10-24cm3; (17)Surface Tension: 57.43dyne/cm; (18)Density: 1.363 g/cm3; (19)Flash Point: 256.781 °C; (20)Enthalpy of Vaporization: 81.053 kJ/mol; (21)Boiling Point: 500.976 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1c3ccccc3nn1c2cc(ccc2O)CCO
(2) InChI: InChI=1S/C14H13N3O2/c18-8-7-10-5-6-14(19)13(9-10)17-15-11-3-1-2-4-12(11)16-17/h1-6,9,18-19H,7-8H2
(3) InChIKey: CHKKZILXOJVMAD-UHFFFAOYSA-N