3,4-DIHYDROXYBENZYL ALCOHOL

The 1,2-Benzenediol,4-(hydroxymethyl)-, with CAS registry number 3897-89-0, belongs to the following product categories: (1)Benzhydrols, Benzyl & Special Alcohols; (2)Alcohol. It has the systematic name of 4-(hydroxymethyl)benzene-1,2-diol. And the chemical formula of this chemical is C₇H₈O₃.

Physical properties of 1,2-Benzenediol,4-(hydroxymethyl)-: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.3; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.28; (8)ACD/KOC (pH 7.4): 16.1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 36.46 cm³; (15)Molar Volume: 100.1 cm³; (16)Polarizability: 14.45×10^-24cm³; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 1.399 g/cm³; (19)Flash Point: 190.3 °C; (20)Enthalpy of Vaporization: 64.23 kJ/mol; (21)Boiling Point: 362.8 °C at 760 mmHg; (22)Vapour Pressure: 6.73E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,4-dioxo-3,4-dihydrobenzyl alcohol. This reaction will need reagents 0.1 N KOH, 0.05 N LiClO₄ and solvents acetonitrile, H₂O. The reaction temperature is 0 ℃. The yield is about 37.6%.

When you are using this chemical, please be cautious about it as the following:
The 1,2-Benzenediol,4-(hydroxymethyl)- 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: Oc1ccc(cc1O)CO
(2)InChI: InChI=1/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
(3)InChIKey: PCYGLFXKCBFGPC-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
(5)Std. InChIKey: PCYGLFXKCBFGPC-UHFFFAOYSA-N