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4-Tolylboronic acid

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Name

4-Tolylboronic acid

EINECS
CAS No. 5720-05-8 Density 1.1 g/cm3
Solubility Melting Point 256-263 °C(lit.)
Formula C7H9BO2 Boiling Point 275.2 °C at 760 mmHg
Molecular Weight 135.96 Flash Point 120.2 °C
Transport Information Appearance white to light yellow crystal powder
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5720-05-8 (Boronic acid,B-(4-methylphenyl)-) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (4-methylphenyl)- (9CI);p-Tolueneboronic acid (7CI,8CI);(4-Methylphenyl)boronic acid;(p-Methylphenyl)boronic acid;4-Tolueneboronic acid;NSC62870;p-Methylbenzeneboronic acid;p-Tolylboronic acid;4-Methylphenylboronic acid;4-Tolylboronic acid;4-Methylphenylboronic Acid;p-Methyl phenylboronic Acid;

 

4-Tolylboronic acid Specification

The 4-Tolylboronic acid, with the CAS registry number 5720-05-8, is also known as 4-Methylphenylboric acid. It belongs to the product categories of Blocks; Boronic Acids; Substituted Boronic Acids; Boronic Acids; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds); Chiral Chemicals; Benzene Derivatives. This chemical's molecular formula is C7H9BO2 and molecular weight is 135.95616. Its IUPAC name is called (4-methylphenyl)boronic acid. What's more, the product should be sealed and stored in cool and dry place at 0-6 °C.

Physical properties of 4-Tolylboronic acid: (1)ACD/LogP: 2.05; (2)ACD/LogD (pH 5.5): 2.05; (3)ACD/LogD (pH 7.4): 2.03; (4)ACD/BCF (pH 5.5): 21.25; (5)ACD/BCF (pH 7.4): 20.52; (6)ACD/KOC (pH 5.5): 310.21; (7)ACD/KOC (pH 7.4): 299.58; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.527; (12)Molar Refractivity: 37.91 cm3; (13)Molar Volume: 123.1 cm3; (14)Surface Tension: 40.1 dyne/cm; (15)Density: 1.1 g/cm3; (16)Flash Point: 120.2 °C; (17)Enthalpy of Vaporization: 54.26 kJ/mol; (18)Boiling Point: 275.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0025 mmHg at 25°C.

Uses of 4-Tolylboronic acid: it can be used to produce 3,5-dimethyl-4-p-tolyl-isoxazole with 4-iodo-3,5-dimethyl-isoxazole at temperature of 80 °C. This reaction will need reagents (PPh3)2PdCl2, NaHCO3 and solvents 1,2-dimethoxy-ethane, H2O with reaction time of 18 hours. The yield is about 98%.

4-Tolylboronic acid can be used to produce 3,5-dimethyl-4-p-tolyl-isoxazole with 4-iodo-3,5-dimethyl-isoxazole

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(C1=CC=C(C=C1)C)(O)O
(2)InChI: InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3
(3)InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 172mg/kg (172mg/kg)   Acta Physiologica Polonica. Vol. 12, Pg. 173, 1961.

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