METHYL 4-(1-HYDROXYETHYL)BENZOATE

The Benzoicacid, 4-(1-hydroxyethyl)-, methyl ester, with the CAS registry number 84851-56-9, is also known as Methyl 4-(hydroxyethyl)benzoate. This chemical's molecular formula is C₁₀H₁₂O₃ and molecular weight is 180.2. What's more, its systematic name is Methyl 4-(1-hydroxyethyl)benzoate. When using it, you need avoid contact with skin and eyes.

Physical properties of Benzoicacid, 4-(1-hydroxyethyl)-, methyl ester are: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.36; (6)ACD/BCF (pH 7.4): 6.36; (7)ACD/KOC (pH 5.5): 130.81; (8)ACD/KOC (pH 7.4): 130.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 49.11 cm³; (15)Molar Volume: 158.3 cm³; (16)Polarizability: 19.46×10^-24 cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.137 g/cm³; (19)Flash Point: 125.3 °C; (20)Enthalpy of Vaporization: 56.52 kJ/mol; (21)Boiling Point: 295.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000686 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-acetyl-benzoic acid methyl ester at room temperature. This reaction will need reagents LiAlH₄, silica gel and solvent diethyl ether with the reaction time of 3 hours. The yield is about 84%.

Uses of Benzoicacid, 4-(1-hydroxyethyl)-, methyl ester: it can be used to produce 4-(2-cyano-2-ethoxycarbonyl-1-methyl-ethyl)-benzoic acid methyl ester at the ambient temperature. It will need reagents diethyl azodicarboxylate, triphenylphosphine, 2,6-di-t-butylphenol and solvent tetrahydrofuran with the reaction time of 24 hours. The yield is about 79%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1)C(O)C
(2)InChI: InChI=1/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3
(3)InChIKey: KAXLTAULVFFCNL-UHFFFAOYSA-N