METHYL 4-(CYANOACETYL)BENZOATE

The IUPAC name of Methyl 4-(cyanoacetyl)benzoate is methyl 4-(2-cyanoacetyl)benzoate. With the CAS registry number 69316-08-1, it is also named as 3-Oxo-3-[4-(methoxycarbonyl)phenyl]propanenitrile. The product's categories are C10 to C11; Carbonyl Compounds; Esters. Besides, it is beige flaky crystals, which should be stored in closed, cool and dry place. In addition, its molecular formula is C₁₁H₉NO₃ and molecular weight is 203.19.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 67.16 Å²; (7)Index of Refraction: 1.535; (8)Molar Refractivity: 52.6 cm³; (9)Molar Volume: 168.7 cm³; (10)Polarizability: 20.85×10^-24cm³; (11)Surface Tension: 48.5 dyne/cm; (12)Density: 1.204 g/cm³; (13)Flash Point: 174 °C; (14)Melting Point: 171-173 °C; (15)Enthalpy of Vaporization: 64.82 kJ/mol; (16)Boiling Point: 397.7 °C at 760 mmHg; (17)Vapour Pressure: 1.56E-06 mmHg at 25 °C.

Uses of Methyl 4-(cyanoacetyl)benzoate: it can react with 1-Bromo-1-phenylsulfanyl-3,3,3-trifluoroprop-1-ene to get 4-(2-Cyano-1-hydroxy-4-phenylsulfanyl-3-trifluoromethyl-buta-1,3-dienyl)-benzoic acid methyl ester.



This reaction needs NaH and Tetrahydrofuran at temperature of 80 °C for 26 hours. The yield is 80 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1ccc(C(=O)CC#N)cc1
(2)InChI: InChI=1/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
(3)InChIKey: CTZGTFNYYYZXTE-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
(5)Std. InChIKey: CTZGTFNYYYZXTE-UHFFFAOYSA-N