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5725-89-3

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Basic Information
CAS No.: 5725-89-3
Name: METHOXYRESORUFIN
Article Data: 4
Molecular Structure:
Molecular Structure of 5725-89-3 (METHOXYRESORUFIN)
Formula: C13H9NO3
Molecular Weight: 227.219
Synonyms: 7-Methoxy-3H-phenoxazin-3-one;7-Methoxyphenoxazone;7-Methoxyresorufin;Methoxyresorufin;O-Methylresorufin;Resorufin methyl ether;
Density: 1.33 g/cm3
Melting Point: ≥220 °C(lit.)
Boiling Point: 378.8 °C at 760 mmHg
Flash Point: 187.3 °C
Solubility: DMF: soluble
Safety: 22-24/25
PSA: 52.33000
LogP: 2.30140
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Specification

The Resorufin methyl ether with the CAS number 5725-89-3 is also called 3H-Phenoxazin-3-one,7-methoxy-. The IUPAC name is 7-methoxyphenoxazin-3-one. Its molecular formula is C13H9NO3. This chemical should be stored at 2-8°C.

The properties of the Resorufin methyl ether are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 8.02; (6)ACD/BCF (pH 7.4): 8.03; (7)ACD/KOC (pH 5.5): 154.53; (8)ACD/KOC (pH 7.4): 154.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.89 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 61.3 cm3; (15)Molar Volume: 170.4 cm3; (16)Polarizability: 24.3×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Enthalpy of Vaporization: 62.67 kJ/mol; (19)Vapour Pressure: 6.13×10-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2/C=C\C1=N\c3c(O/C1=C\2)cc(OC)cc3
(2)InChI: InChI=1/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
(3)InChIKey: KNYYMGDYROYBRE-UHFFFAOYAS