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Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,5(or 6)-amino-3',6'-dihydroxy- (27599-63-9)

Identification
Name:Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,5(or 6)-amino-3',6'-dihydroxy-
Synonyms:Fluorescein,5(or 6)-amino- (8CI);Fluorescein, amino- (6CI,7CI);Aminofluorescein;Fluorescein amine;
CAS:27599-63-9
EINECS: 222-043-6
Molecular Formula: C20H13NO5
Molecular Weight: 347.33
InChI: InChI=1/C20H12O5.H3N/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;/h1-10,21-22H;1H3
Molecular Structure: (C20H13NO5) Fluorescein,5(or 6)-amino- (8CI);Fluorescein, amino- (6CI,7CI);Aminofluorescein;Fluorescein amine;
Properties
Melting Point: 223 °C (dec.)(lit.)
Density:1.64 g/cm3
Appearance:red-brown powder
Specification:

The 5(6)-Aminofluorescein with its cas register number is 27599-63-9. It also can be called as and the Systematic name about this chemical is 5-amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one. This chemical is harmful if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Physical properties about 5(6)-Aminofluorescein are: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): 1.79; (3)ACD/LogD (pH 7.4): 1.77; (4)ACD/BCF (pH 5.5): 13.5; (5)ACD/BCF (pH 7.4): 12.77; (6)ACD/KOC (pH 5.5): 223.4; (7)ACD/KOC (pH 7.4): 211.31; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 57.23 Å2; (12)Index of Refraction: 1.819; (13)Molar Refractivity: 91.61 cm3; (14)Molar Volume: 210.5 cm3; (15)Polarizability: 36.31x10-24cm3; (16)Surface Tension: 101.1 dyne/cm; (17)Enthalpy of Vaporization: 105.48 kJ/mol; (18)Vapour Pressure: 5.66E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC4(c1ccc(N)cc12)c5ccc(O)cc5Oc3cc(O)ccc34
(2)InChI: InChI=1/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2
(3)InChIKey: GZAJOEGTZDUSKS-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2
(5)Std. InChIKey: GZAJOEGTZDUSKS-UHFFFAOYSA-N

Storage Temperature: 2-8°C
Color: red-brown
Safety Data
Hazard Symbols Xn: Harmful
 

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