3-(4-CARBOXYPHENYL)PROPIONIC ACID

The Benzenepropanoic acid,4-carboxy-, with CAS registry number 38628-51-2, belongs to the following product categories: (1)Aromatic Propionic Acids; (2)API intermediates; (3)C10; (4)Carbonyl Compounds; (5)Carboxylic Acids. It has the systematic name of 4-(2-carboxyethyl)benzoic acid. And the chemical formula of this chemical is C₁₀H₁₀O₄.

Physical properties of Benzenepropanoic acid,4-carboxy-: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.08; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 52.6 Å²; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 48.92 cm³; (13)Molar Volume: 145.9 cm³; (14)Polarizability: 19.39×10^-24cm³; (15)Surface Tension: 60.8 dyne/cm; (16)Density: 1.33 g/cm³; (17)Flash Point: 213.6 °C; (18)Enthalpy of Vaporization: 69.36 kJ/mol; (19)Boiling Point: 406.1 °C at 760 mmHg; (20)Vapour Pressure: 2.53E-07 mmHg at 25°C.

Uses of Benzenepropanoic acid,4-carboxy-: it can be used to produce 3-oxo-indan-5-carboxylic acid. This reaction will need reagents AlCl₃, NaCl. The reaction temperature is 180 ℃. 

When you are using this chemical, please be cautious about it as the following:
The Benzenepropanoic acid,4-carboxy- irritates to eyes, respiratory system and skin. 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(O)c1ccc(cc1)CCC(=O)O
(2)InChI: InChI=1/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
(3)InChIKey: QSPCOYVUYYFWAU-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
(5)Std. InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N