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CAS No.: | 121734-64-3 |
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Name: | 1-BENZO[1,3]DIOXOL-5-YL-ETHYLAMINE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C9H11NO2 |
Molecular Weight: | 165.192 |
Synonyms: | 1-(Benzo[d][1,3]dioxol-5-yl)ethanamine;1-(1,3-Benzodioxol-5-yl)ethanamine; |
Density: | 1.198 g/cm3 |
Boiling Point: | 260.9 °C at 760 mmHg |
Flash Point: | 120.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 44.48000 |
LogP: | 2.13530 |
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The 1, 3-Benzodioxole-5-methanamine, α-methyl-, with the CAS registry number of 121734-64-3, is also known as 1-Benzo[1, 3]dioxol-5-yl-ethylamine. This chemical's molecular formula is C9H11NO2 and molecular weight is 165.19. What's more, its IUPAC name is 1-(1, 3-Benzodioxol-5-yl)ethanamine. Besides, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 1, 3-Benzodioxole-5-methanamine, α-methyl- are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 45.5 cm3; (15)Molar Volume: 137.8 cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.198 g/cm3; (18)Flash Point: 120.6 °C; (19)Enthalpy of Vaporization: 49.86 kJ/mol; (20)Boiling Point: 260.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0119 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O1c2ccc(cc2OC1)C(N)C
(2) InChI: InChI=1/C9H11NO2/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4,6H,5,10H2,1H3
(3) InChIKey: ZWBXYAKHFVPCBF-UHFFFAOYAO