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5747-23-9

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Basic Information
CAS No.: 5747-23-9
Name: 2-PHENYL-1,3,2-BENZODIOXABOROLE
Article Data: 29
Molecular Structure:
Molecular Structure of 5747-23-9 (2-PHENYL-1,3,2-BENZODIOXABOROLE)
Formula: C12H9BO2
Molecular Weight: 196.013
Synonyms: Benzeneboronicacid, cyclic o-phenylene ester (7CI,8CI);Benzeneboronic acid, o-phenyleneester (6CI);Pyrocatechol, cyclic benzeneboronate;2-Phenyl-1,3,2-benzodioxaborole;NSC 54020;
Density: 1.18g/cm3
Melting Point: 114 °C
Boiling Point: 284.7 °C at 760 mmHg
Flash Point: 126 °C
Hazard Symbols: IrritantXi
PSA: 18.46000
LogP: 1.85320
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Specification

The 1,3,2-Benzodioxaborole,2-phenyl-, with CAS registry number 5747-23-9, has the systematic name of 2-phenyl-1,3,2-benzodioxaborole. Besides this, it is also called benzeneboronicacid,o-phenyleneester. And the chemical formula of this chemical is C12H9BO2.

Physical properties of 1,3,2-Benzodioxaborole,2-phenyl-: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 18.46 Å2; (5)Index of Refraction: 1.595; (6)Molar Refractivity: 56.36 cm3; (7)Molar Volume: 165.8 cm3; (8)Polarizability: 22.34×10-24cm3; (9)Surface Tension: 41.4 dyne/cm; (10)Density: 1.18 g/cm3; (11)Flash Point: 126 °C; (12)Enthalpy of Vaporization: 50.27 kJ/mol; (13)Boiling Point: 284.7 °C at 760 mmHg; (14)Vapour Pressure: 0.00503 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1B(Oc2ccccc12)c3ccccc3
(2)InChI: InChI=1/C12H9BO2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
(3)InChIKey: NDSRMXNIVBRWFG-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C12H9BO2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
(5)Std. InChIKey: NDSRMXNIVBRWFG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01862,