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| CAS No.: | 84268-33-7 |
|---|---|
| Name: | Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, methyl ester |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C20H23N3O3 |
| Molecular Weight: | 353.421 |
| Synonyms: | 2-[3'-tert-Butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl]benzotriazole;3-(2H-Benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-benzenepropanoic acid methyl ester;Tinuvin 1130; |
| EINECS: | 400-820-2 |
| Density: | 1.21 g/cm3 |
| Boiling Point: | 500.239 °C at 760 mmHg |
| Flash Point: | 256.335 °C |
| Solubility: | 50μg/L at 20℃ |
| PSA: | 77.24000 |
| LogP: | 3.52920 |
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Specification
The Methyl 3-[3-tert-butyl-5-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]propionate, with the CAS registry number 84268-33-7, is also known as 2-[3'-tert-Butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl]benzotriazole. Its EINECS number is 413-850-6. This chemical's molecular formula is C20H23N3O3 and molecular weight is 353.41. What's more, its systematic name is Methyl 3-[3-(2H-benzotriazol-2-yl)-4-hydroxy-5-(2-methyl-2-propanyl)phenyl]propanoate. Its classification codes are: (1)Skin / Eye Irritant; (2)TSCA Flag P [A commenced PMN (Premanufacture Notice)substance].
Physical properties of Methyl 3-[3-tert-butyl-5-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]propionate are: (1)ACD/LogP: 5.818; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.82; (4)ACD/LogD (pH 7.4): 5.80; (5)ACD/BCF (pH 5.5): 15538.65; (6)ACD/BCF (pH 7.4): 15060.43; (7)ACD/KOC (pH 5.5): 34813.64; (8)ACD/KOC (pH 7.4): 33742.20; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 77.24 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 100.022 cm3; (15)Molar Volume: 292.089 cm3; (16)Polarizability: 39.652×10-24cm3; (17)Surface Tension: 43.73 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 256.335 °C; (20)Enthalpy of Vaporization: 79.794 kJ/mol; (21)Boiling Point: 500.239 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2
(2)Std. InChI: InChI=1S/C20H23N3O3/c1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h5-8,11-12,25H,9-10H2,1-4H3
(3)Std. InChIKey: UJRDRFZCRQNLJM-UHFFFAOYSA-N