3-METHOXYCARBONYL-5-METHYLBENZOIC ACID

The 1,3-Benzenedicarboxylicacid, 5-methyl-, 1-methyl ester, with CAS registry number 167299-68-5, belongs to the following product categories: (1)Blocks; (2)Carboxes. It has the systematic name of 3-(methoxycarbonyl)-5-methylbenzoic acid. This chemical should be kept cold. And the chemical formula of this chemical is C₁₀H₁₀O₄.

Physical properties of 1,3-Benzenedicarboxylicacid, 5-methyl-, 1-methyl ester: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.62; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 52.6 Å²; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 49.78 cm³; (14)Molar Volume: 156.1 cm³; (15)Polarizability: 19.73×10^-24cm³; (16)Surface Tension: 48.4 dyne/cm; (17)Density: 1.243 g/cm³; (18)Flash Point: 143.3 °C; (19)Enthalpy of Vaporization: 63.53 kJ/mol; (20)Boiling Point: 356.8 °C at 760 mmHg; (21)Vapour Pressure: 1.04E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(cc(c1)C)C(=O)O
(2)InChI: InChI=1/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12)
(3)InChIKey: DJSIZJKPKTXMII-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12)
(5)Std. InChIKey: DJSIZJKPKTXMII-UHFFFAOYSA-N