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401647-18-5

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Basic Information
CAS No.: 401647-18-5
Name: C-ISOXAZOL-5-YL-METHYLAMINE
Article Data: 2
Molecular Structure:
Molecular Structure of 401647-18-5 (C-ISOXAZOL-5-YL-METHYLAMINE)
Formula: C4H6N2O
Molecular Weight: 98.1
Synonyms: Isoxazol-5yl-methylamine;
EINECS: 604-604-1
Density: 1.148 g/cm3
Boiling Point: 206.994 °C at 760 mmHg
Flash Point: 78.988 °C
PSA: 52.05000
LogP: 0.83360
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Specification

The 5-Isoxazolemethanamine is an organic compound with the formula C4H6N2O. The systematic name of this chemical is 1-(1,2-oxazol-5-yl)methanamine. With the CAS registry number 401647-18-5, it is also named as Isoxazol-5yl-methylamine.

Physical properties about 5-Isoxazolemethanamine are: (1)ACD/LogP: -1.59; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 52.05 Å2; (10)Index of Refraction: 1.499; (11)Molar Refractivity: 25.095 cm3; (12)Molar Volume: 85.44 cm3; (13)Polarizability: 9.949×10-24cm3; (14)Surface Tension: 44.964 dyne/cm; (15)Density: 1.148 g/cm3; (16)Flash Point: 78.988 °C; (17)Enthalpy of Vaporization: 44.324 kJ/mol; (18)Boiling Point: 206.994 °C at 760 mmHg; (19)Vapour Pressure: 0.231 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: NCc1ccno1
(2)InChI: InChI=1/C4H6N2O/c5-3-4-1-2-6-7-4/h1-2H,3,5H2
(3)InChIKey: OYNWFDBANWIYDA-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C4H6N2O/c5-3-4-1-2-6-7-4/h1-2H,3,5H2
(5)Std. InChIKey: OYNWFDBANWIYDA-UHFFFAOYSA-N