123101-62-2

The 4H-3,1-Benzoxazin-4-one, 2-methoxy-5-methyl-, with the CAS registry number of 123101-62-2, is also known as 2-Methoxy-5-methyl-benzo[d][1,3]oxazin-4-one. Its molecular formula is C₁₀H₉NO₃ and molecular weight is 191.1834. What's more, its systematic name is 2-Methoxy-5-methyl-4H-3,1-benzoxazin-4-one.

Physical properties about the 4H-3,1-Benzoxazin-4-one, 2-methoxy-5-methyl- are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.06; (6)ACD/BCF (pH 7.4): 18.06; (7)ACD/KOC (pH 5.5): 276.18; (8)ACD/KOC (pH 7.4): 276.18; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.89 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 49.84 cm³; (15)Molar Volume: 149.7 cm³; (16)Surface Tension: 41.2 dyne/cm; (17)Density: 1.27 g/cm³; (18)Flash Point: 152.9 °C; (19)Enthalpy of Vaporization: 55.18 kJ/mol; (20)Boiling Point: 310.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000582 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CO\C2=N\c1cccc(C)c1C(=O)O2
(2) InChI: InChI=1/C10H9NO3/c1-6-4-3-5-7-8(6)9(12)14-10(11-7)13-2/h3-5H,1-2H3
(3) InChIKey: QMBBFAQLCKOMKI-UHFFFAOYAZ