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CAS No.: | 141068-81-7 |
---|---|
Name: | 7-AMINO-4-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H10N2O2 |
Molecular Weight: | 178.191 |
Synonyms: | 4-Methyl-7-amino-2H-1,4-benzoxazin-3-one; |
Density: | 1.299 g/cm3 |
Melting Point: | 141-143 °C |
Boiling Point: | 488.5 °C at 760 mmHg |
Flash Point: | 249.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 55.56000 |
LogP: | 1.27020 |
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This chemical is called 2H-1,4-Benzoxazin-3(4H)-one, 7-amino-4-methyl-, and its CAS registry number is 141068-81-7. With the molecular formula of C9H10N2O2, its molecular weight is 178.19.
Other characteristics of the 2H-1,4-Benzoxazin-3(4H)-one, 7-amino-4-methyl- can be summarised as followings: (1)ACD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.04; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.44; (8)ACD/KOC (pH 7.4): 22.63; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 48.06 cm3; (15)Molar Volume: 137.1 cm3; (16)Polarizability: 19.05×10-24cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.299 g/cm3; (19)Flash Point: 249.3 °C; (20)Enthalpy of Vaporization: 75.47 kJ/mol; (21)Boiling Point: 488.5 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1N(c2c(OC1)cc(cc2)N)C
2.InChI: InChI=1/C9H10N2O2/c1-11-7-3-2-6(10)4-8(7)13-5-9(11)12/h2-4H,5,10H2,1H3
3.InChIKey: JVYJTIARQJQCKK-UHFFFAOYAB