METHYL (4-CYANOPHENYL)ACETATE

The Benzeneacetic acid,4-cyano-, methyl ester, with CAS registry number 52798-01-3, belongs to the following product categories: (1)Aromatic Esters; (2)Pharmacetical. It has the systematic name of methyl (4-cyanophenyl)acetate. And the chemical formula of this chemical is C₁₀H₉NO₂.

Physical properties of Benzeneacetic acid,4-cyano-, methyl ester: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.85; (6)ACD/BCF (pH 7.4): 6.85; (7)ACD/KOC (pH 5.5): 138.05; (8)ACD/KOC (pH 7.4): 138.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 47.06 cm³; (15)Molar Volume: 152.6 cm³; (16)Polarizability: 18.65×10^-24cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 132.9 °C; (20)Enthalpy of Vaporization: 52.92 kJ/mol; (21)Boiling Point: 289.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00214 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzeneacetic acid,4-cyano-, methyl ester irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)Cc1ccc(C#N)cc1
(2)InChI: InChI=1/C10H9NO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6H2,1H3
(3)InChIKey: OHTZXQYRHDVXLJ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H9NO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6H2,1H3
(5)Std. InChIKey: OHTZXQYRHDVXLJ-UHFFFAOYSA-N