3,4-dihydroxymandelic acid (775-01-9)

The 3,4-Dihydroxymandelic acid, with the CAS registry number 775-01-9, is also known as 3,4-Dihydroxymandelate. Its EINECS number is 212-269-3. This chemical's molecular formula is C₈H₈O₅ and molecular weight is 184.15. Its IUPAC name is called 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid.

Physical properties of 3,4-Dihydroxymandelic acid: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.98; (4)ACD/LogD (pH 7.4): -4.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.687; (13)Molar Refractivity: 42.66 cm³; (14)Molar Volume: 111.9 cm³; (15)Surface Tension: 96.5 dyne/cm; (16)Density: 1.644 g/cm³; (17)Melting Point: 136-137 °C (dec.); (18)Flash Point: 262.7 °C; (19)Enthalpy of Vaporization: 79.35 kJ/mol; (20)Boiling Point: 487.5 °C at 760 mmHg; (21)Vapour Pressure: 2.57E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
(2)InChI: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
(3)InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N