Benzeneacetic acid,4-(acetyloxy)-3-methoxy- (5447-38-1)

The 4-Acetoxy-3-methoxyphenylacetic acid, with the CAS registry number 5447-38-1, is also known as NSC16950. This chemical's molecular formula is C₁₁H₁₂O₅ and molecular weight is 224.21. Its IUPAC name and systematic name are the same which is called 2-(4-acetyloxy-3-methoxyphenyl)acetic acid.

Physical properties of 4-Acetoxy-3-methoxyphenylacetic acid: (1)ACD/LogP: 0.67; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 2.13; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 5; (9)Index of Refraction: 1.532; (10)Molar Refractivity: 55.38 cm³; (11)Molar Volume: 178.5 cm³; (12)Surface Tension: 45.5 dyne/cm; (13)Density: 1.256 g/cm³; (14)Melting Point: 138-140 °C; (15)Flash Point: 133.9 °C; (16)Enthalpy of Vaporization: 62.65 kJ/mol; (17)Boiling Point: 349.2 °C at 760 mmHg; (18)Vapour Pressure: 1.79E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)CC(=O)O)OC
(2)InChI: InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14)
(3)InChIKey: QLJMBAXRCXCSGZ-UHFFFAOYSA-N