| Specification: |
This chemical is called 1-(2-Methyl-3-nitrophenyl)ethanone, and its CAS registry number is 75473-11-9. With the molecular formula of C9H9NO3, its molecular weight is 179.17.
Other characteristics of the 1-(2-Methyl-3-nitrophenyl)ethanone can be summarised as followings: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.87; (6)ACD/BCF (pH 7.4): 17.87; (7)ACD/KOC (pH 5.5): 274.06; (8)ACD/KOC (pH 7.4): 274.06; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 47.65 cm3; (15)Molar Volume: 149 cm3; (16)Polarizability: 18.89×10-24cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 102.8 °C; (20)Enthalpy of Vaporization: 48.74 kJ/mol; (21)Boiling Point: 250.1 °C at 760 mmHg; (22)Vapour Pressure: 0.022 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1cccc(C(C)=O)c1C
(2)InChI: InChI=1/C9H9NO3/c1-6-8(7(2)11)4-3-5-9(6)10(12)13/h3-5H,1-2H3
(3)InChIKey: HPQVXLJSJCOYFE-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H9NO3/c1-6-8(7(2)11)4-3-5-9(6)10(12)13/h3-5H,1-2H3
(5)Std. InChIKey: HPQVXLJSJCOYFE-UHFFFAOYSA-N
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