The Flurenol-butyl with the cas number 2314-09-2 is also called 9H-Fluorene-9-carboxylicacid, 9-hydroxy-, butyl ester. The IUPAC name is butyl 9-hydroxyfluorene-9-carboxylate. Its EINECS registry number is 219-011-9. The molecular formula is C18H18O3. The product category is Pharmaceutical Intermediates.
The properties of the chemical are: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 309.93; (6)ACD/BCF (pH 7.4): 309.88; (7)ACD/KOC (pH 5.5): 2112.79; (8)ACD/KOC (pH 7.4): 2112.42; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 80.14 cm3; (15)Molar Volume: 230.8 cm3; (16)Polarizability: 31.77×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Enthalpy of Vaporization: 66.18 kJ/mol; (19)Vapour Pressure: 1.97×10-6 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)C3(O)c1ccccc1c2c3cccc2
(2)InChI: InChI=1/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3
(3)InChIKey: PSGPXWYGJGGEEG-UHFFFAOYAX
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | oral | > 5gm/kg (5000mg/kg) | "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 81, 1969. | |
rat | LD50 | oral | > 10gm/kg (10000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C22, 1991. | |
rat | LD50 | skin | > 10gm/kg (10000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C22, 1991. |
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