Resorufin

The Resorufin, with the CAS registry number 635-78-9, is also known as 3H-Phenoxazin-3-one, 7-hydroxy-. Its EINECS registry number is 211-241-8. This chemical's molecular formula is C₁₂H₇NO₃ and molecular weight is 213.19. What's more, its IUPAC name is 7-Hydroxyphenoxazin-3-one. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant. Besides, this chemical can be used for halogen Detection. And it can be used as the substrate of enzyme particles.

Physical properties about Resorufin are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.486; (4)ACD/LogD (pH 7.4): 2.481; (5)ACD/BCF (pH 5.5): 45.667; (6)ACD/BCF (pH 7.4): 45.119; (7)ACD/KOC (pH 5.5): 536.457; (8)ACD/KOC (pH 7.4): 530.018; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.89 Å²; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 56.346 cm³; (15)Molar Volume: 146.016 cm³; (16)Polarizability: 22.337×10^-24 cm³; (17)Surface Tension: 58.336 dyne/cm; (18)Density: 1.46 g/cm³; (19)Flash Point: 203.555 °C; (20)Enthalpy of Vaporization: 69.153 kJ/mol; (21)Boiling Point: 412.967 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of Resorufin: this chemical is prepared by Phenoxazin-3-one by heating. The reaction needs reagent H₂SO₄ and solvent Acetic acid. The yield is about 60 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable gloves. In case of 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: c1cc2c(cc1O)oc-3cc(=O)ccc3n2
(2) InChI: InChI=1/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
(3) InChIKey: HSSLDCABUXLXKM-UHFFFAOYAS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD	oral	> 500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 24, 1953.