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CAS No.: | 313502-13-5 |
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Name: | 6-Amino-2-(3-aminophenyl)benzoxazole |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C13H11N3O |
Molecular Weight: | 225.25 |
Synonyms: | 6-Amino-2-(m-aminophenyl)benzoxazole;[2-(3-Aminophenyl)benzoxazol-6-yl]amine; |
Density: | 1.329 g/cm3 |
Boiling Point: | 450 °C at 760 mmHg |
Flash Point: | 225.9 °C |
PSA: | 78.07000 |
LogP: | 3.82160 |
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The 6-Benzoxazolamine, 2-(3-aminophenyl)-, with the CAS registry number 313502-13-5, is also known as 6-Amino-2-(3-aminophenyl)benzoxazole. It belongs to the product categories of Chemical Amines; Amines; Aromatics; Heterocycles. This chemical's molecular formula is C13H11N3O and molecular weight is 225.25. What's more, its systematic name is 2-(3-Aminophenyl)-1, 3-benzoxazol-6-amine.
Physical properties about 6-Benzoxazolamine, 2-(3-aminophenyl)- are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.58; (6)ACD/BCF (pH 7.4): 12.71; (7)ACD/KOC (pH 5.5): 212.56; (8)ACD/KOC (pH 7.4): 214.75; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.51 Å2; (13)Index of Refraction: 1.729; (14)Molar Refractivity: 67.55 cm3; (15)Molar Volume: 169.4 cm3; (16)Polarizability: 26.77×10-24 cm3; (17)Surface Tension: 66.7 dyne/cm; (18)Density: 1.329 g/cm3; (19)Flash Point: 225.9 °C; (20)Enthalpy of Vaporization: 70.88 kJ/mol; (21)Boiling Point: 450 °C at 760 mmHg; (22)Vapour Pressure: 2.74E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1c3ccc(cc3oc1c2cccc(N)c2)N
(2) InChI: InChI=1/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2
(3) InChIKey: VSMRWFMFAFOGGD-UHFFFAOYA