3-(3,4-DIHYDROXYPHENYL)PROPIONIC ACID

The 3,4-Dihydroxybenzenepropionic acid, with the CAS registry number 1078-61-1, is also known as Dihydrocaffeic acid. It belongs to the product category of Aromatic Cinnamic Acids, Esters and Derivatives. Its EINECS number is 214-083-8. This chemical's molecular formula is C₉H₁₀O₄ and molecular weight is 182.17. What's more, its systematic name is 3-(3,4-dihydroxyphenyl)propanoic acid. Its classification code is Mutation data. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides and alkalies.

Physical properties of 3,4-Dihydroxybenzenepropionic acid are: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 6.71; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 44.76 Å²; (9)Index of Refraction: 1.62; (10)Molar Refractivity: 45.76 cm³; (11)Molar Volume: 130.2 cm³; (12)Surface Tension: 69 dyne/cm; (13)Density: 1.398 g/cm³; (14)Flash Point: 220.4 °C; (15)Enthalpy of Vaporization: 70.73 kJ/mol; (16)Boiling Point: 417.5 °C at 760 mmHg; (17)Vapour Pressure: 1.02E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-(3,4-dimethoxy-phenyl)-propionic acid at the temperature of 180 - 200 °C. This reaction will need reagent pyridine·HCl with the reaction time of 1.5 hours. The yield is about 56%.

Uses of 3,4-Dihydroxybenzenepropionic acid: it can be used to produce 3-(3,4-dihydroxy-phenyl)-propionic acid octyl ester by heating. It will need reagent p-toluenesulfonic acid and solvent benzene. The yield is about 55%.

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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1CCC(=O)O)O)O
(2)InChI: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
(3)InChIKey: DZAUWHJDUNRCTF-UHFFFAOYSA-N