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2467-18-7

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Basic Information
CAS No.: 2467-18-7
Name: Boric acid, tribenzyl ester
Article Data: 11
Molecular Structure:
Molecular Structure of 2467-18-7 (Boric acid, tribenzyl ester)
Formula: C21H21BO3
Molecular Weight: 332.207
Synonyms: Benzylborate (6CI,7CI);Boric acid (H3BO3), tribenzyl ester (8CI);NSC 164000;Tribenzyl borate;
Density: 1.102 g/cm3
Boiling Point: 431.1 °C at 760 mmHg
Flash Point: 154.3 °C
PSA: 27.69000
LogP: 4.62170
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Specification

The Boric acid (H3BO3),tris(phenylmethyl) ester, with the CAS registry number 2467-18-7, is also known as Tris(benzyloxy)borane. This chemical's molecular formula is C21H21BO3 and molecular weight is 332.2006. What's more, both its IUPAC name and systematic name are the same which is called Tribenzyl borate.

Physical properties about Boric acid (H3BO3),tris(phenylmethyl) ester are: (1)ACD/LogP: 6.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.78; (4)ACD/LogD (pH 7.4): 6.78; (5)ACD/BCF (pH 5.5): 83737.09; (6)ACD/BCF (pH 7.4): 83737.09; (7)ACD/KOC (pH 5.5): 116253.06; (8)ACD/KOC (pH 7.4): 116253.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 98.07 cm3; (15)Molar Volume: 301.1 cm3; (16)Polarizability: 38.87×10-24 cm3; (17)Surface Tension: 41.3 dyne/cm; (18)Density: 1.102 g/cm3; (19)Flash Point: 154.3 °C; (20)Enthalpy of Vaporization: 66.01 kJ/mol; (21)Boiling Point: 431.1 °C at 760 mmHg; (22)Vapour Pressure: 3.11E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(B(OCc1ccccc1)OCc2ccccc2)Cc3ccccc3
(2) InChI: InChI=1/C21H21BO3/c1-4-10-19(11-5-1)16-23-22(24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15H,16-18H2
(3) InChIKey: IJJNTMLAAKKCML-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180 mg/kg (180 mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04067,