1,3-Benzenediol,4,6-diamino- (15791-87-4)

The 4,6-Diaminoresorcinol, with cas registry number 15791-87-4, has the systematic name of 4,6-diaminobenzene-1,3-diol. Besides this, it is also called 1,3-benzenediol, 4,6-diamino-. And the chemical formula of this chemical is C₆H₈N₂O₂.

Physical properties about this chemical are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1.33; (6)#H bond acceptors: 4; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 24.94 Å²; (10)Index of Refraction: 1.79; (11)Molar Refractivity: 38.48 cm³; (12)Molar Volume: 90.8 cm³; (13)Polarizability: 15.25×10^-24cm³; (14)Surface Tension: 102.3 dyne/cm; (15)Enthalpy of Vaporization: 71.2 kJ/mol; (16)Vapour Pressure: 5.29E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 4,6-Diaminoresorcinol 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: Oc1cc(O)c(N)cc1N
(2)InChI: InChI=1/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2
(3)InChIKey: DPYROBMRMXHROQ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2
(5)Std. InChIKey: DPYROBMRMXHROQ-UHFFFAOYSA-N