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9H-Fluorene-9-carboxylicacid, 9-hydroxy-, butyl ester (2314-09-2)

Identification
Name:9H-Fluorene-9-carboxylicacid, 9-hydroxy-, butyl ester
Synonyms:Fluorene-9-carboxylicacid, 9-hydroxy-, butyl ester (7CI,8CI);9-Hydroxy-9H-fluorene-9-carboxylicacid butyl ester;9-Hydroxyfluorene-9-carboxylic acid butyl ester;Butyl9-hydroxyfluorene-9-carboxylate;Butyl 9-hydroxyfluorenyl-9-carboxylate;Butylflurenol;Butyl morphactin;EMD 7311W;EMD IT 3233;Flurecol-butyl;Flurenolbutyl ester;Flurenol ester;Flurenol-butyl;IT 3233;Morphactin IT 3233;TH407-H;
CAS:2314-09-2
EINECS: 219-011-9
Molecular Formula: C18H18O3
Molecular Weight: 282.34
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
Molecular Structure: (C18H18O3) Fluorene-9-carboxylicacid, 9-hydroxy-, butyl ester (7CI,8CI);9-Hydroxy-9H-fluorene-9-carboxylicacid ...
Properties
Flash Point: 132.8°C
Boiling Point: 379.4°Cat760mmHg
Density:1.222g/cm3
Refractive index:1.61
Specification:

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.

Flash Point: 132.8°C
Safety Data
 

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