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CAS No.: | 7464-97-3 |
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Name: | 1,3-Benzodioxole-5-methanol,α-(aminomethyl)- |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C9H11NO3 |
Molecular Weight: | 181.191 |
Synonyms: | Piperonylalcohol, α-(aminomethyl)- (7CI,8CI);1-(1,3-Benzodioxol-5-yl)-2-aminoethanol;NSC 400140;2-Amino-1-benzo[1,3]dioxol-5-yl-ethanol;2-Amino-1-(1,3-benzodioxol-5-yl)ethanol; |
Density: | 1.338 g/cm3 |
Boiling Point: | 374.3 °C at 760 mmHg |
Flash Point: | 180.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36-51 |
Safety: | 26 |
PSA: | 64.71000 |
LogP: | 1.10770 |
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The 1,3-Benzodioxole-5-methanol,α-(aminomethyl)-, with the CAS registry number 7464-97-3, is also known as 2-Amino-1-benzo[1,3]dioxol-5-yl-ethanol. It belongs to the product category of pharmacetical. This chemical's molecular formula is C9H11NO3 and molecular weight is 181.19. What's more, its systematic name is 2-Amino-1-(1,3-benzodioxol-5-yl)ethanol.
Physical properties of 1,3-Benzodioxole-5-methanol,α-(aminomethyl)- are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 30.93 Å2; (7)Index of Refraction: 1.611; (8)Molar Refractivity: 47.03 cm3; (9)Molar Volume: 135.3 cm3; (10)Polarizability: 18.64×10-24 cm3; (11)Surface Tension: 64.5 dyne/cm; (12)Density: 1.338 g/cm3; (13)Flash Point: 180.1 °C; (14)Enthalpy of Vaporization: 65.58 kJ/mol; (15)Boiling Point: 374.3 °C at 760 mmHg; (16)Vapour Pressure: 2.89E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(CN)O
(2)InChI: InChI=1S/C9H11NO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2
(3)InChIKey: NFDJYUZZSPJWLV-UHFFFAOYSA-N