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118797-71-0

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Basic Information
CAS No.: 118797-71-0
Name: 4',5'-dimethylfluorescein
Article Data: 6
Molecular Structure:
Molecular Structure of 118797-71-0 (4',5'-dimethylfluorescein)
Formula: C22H16O5
Molecular Weight: 360.366
Synonyms: 4',5'-Dimethylfluorescein;3',6'-Dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;AC1MIZS1;
Density: 1.5 g/cm3
Boiling Point: 607.5 °C at 760 mmHg
Flash Point: 220.8 °C
PSA: 75.99000
LogP: 4.28260
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Specification

The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-4',5'-dimethyl- with CAS registry number of 118797-71-0 is also known as 4',5'-Dimethylfluorescein. The IUPAC name is 3',6'-Dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one. In addition, the formula is C22H16O5 and the molecular weight is 360.36.

Physical properties about Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-4',5'-dimethyl- are: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.9; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 542.3; (6)ACD/BCF (pH 7.4): 521.18; (7)ACD/KOC (pH 5.5): 3152.87; (8)ACD/KOC (pH 7.4): 3030.08; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.749; (13)Molar Refractivity: 97.24 cm3; (14)Molar Volume: 238.8 cm3; (15)Surface Tension: 80.8 dyne/cm; (16)Density: 1.5 g/cm3; (17)Flash Point: 220.8 °C; (18)Enthalpy of Vaporization: 93.6 kJ/mol; (19)Boiling Point: 607.5 °C at 760 mmHg; (20)Vapour Pressure: 2.37E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C5OC2(c3ccc(O)c(c3Oc1c2ccc(O)c1C)C)c4ccccc45
2. InChI: InChI=1/C22H16O5/c1-11-17(23)9-7-15-19(11)26-20-12(2)18(24)10-8-16(20)22(15)14-6-4-3-5-13(14)21(25)27-22/h3-10,23-24H,1-2H3
3. InChIKey: KUKOGZJLQJYXRZ-UHFFFAOYAW
4. Std. InChI: InChI=1S/C22H16O5/c1-11-17(23)9-7-15-19(11)26-20-12(2)18(24)10-8-16(20)22(15)14-6-4-3-5-13(14)21(25)27-22/h3-10,23-24H,1-2H3
5. Std. InChIKey: KUKOGZJLQJYXRZ-UHFFFAOYSA-N