3-(3-METHYLPHENYL)PROPIONIC ACID

The Benzenepropanoic acid,3-methyl- is an organic compound with the formula C₁₀H₁₂O₂. The IUPAC name of this chemical is 3-(3-methylphenyl)propanoic acid. With the CAS registry number 3751-48-2, it is also named as 3-Methylbenzenepropanoic acid.

Physical properties about Benzenepropanoic acid,3-methyl- are: (1)ACD/LogP: 2.30; (2)ACD/LogD (pH 5.5): 1.43; (3)ACD/LogD (pH 7.4): -0.37; (4)ACD/BCF (pH 5.5): 4.43; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 57.06; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 46.82 cm³; (14)Molar Volume: 149.6 cm³; (15)Polarizability: 18.56×10^-24cm³; (16)Surface Tension: 42.9 dyne/cm; (17)Density: 1.097 g/cm³; (18)Flash Point: 187.1 °C; (19)Enthalpy of Vaporization: 55.89 kJ/mol; (20)Boiling Point: 289.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000986 mmHg at 25°C.

Preparation: this chemical can be prepared by (3-methyl-benzyl)-malonic acid. The reaction temperature is 133 °C.

Uses of Benzenepropanoic acid,3-methyl-: it can be used to produce 5-methyl-indan-1-one and 7-methylindan-1-one at temperature of 80 °C. It will need reagent polyphosphoric acid with reaction time of 3 hours. The yield is about 38%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is risk of serious damage to eyes. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1cccc(c1)C
(2)InChI: InChI=1/C10H12O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
(3)InChIKey: VWXVTHDQAOAENP-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H12O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
(5)Std. InChIKey: VWXVTHDQAOAENP-UHFFFAOYSA-N