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| CAS No.: | 635-78-9 |
|---|---|
| Name: | Resorufin |
| Article Data: | 107 |
| Molecular Structure: | |
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| Formula: | C12H7NO3 |
| Molecular Weight: | 213.192 |
| Synonyms: | Resorufin(6CI);7-Hydroxy-3H-phenoxazin-3-one;7-Hydroxyphenoxaz-3-one;7-Hydroxyphenoxazin-3-one;NSC 12097;Resorufine;3H-Phenoxazin-3-one,7-hydroxy-; |
| EINECS: | 211-241-8 |
| Density: | 1.46 g/cm3 |
| Melting Point: | >300 °C (lit.) |
| Boiling Point: | 412.967 °C at 760 mmHg |
| Flash Point: | 203.555 °C |
| Appearance: | black fine crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 63.33000 |
| LogP: | 1.99840 |
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Specification
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. |