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1679-18-1

Basic Information
CAS No.: 1679-18-1
Name: 4-Chlorophenylboronic acid
Molecular Structure:
Molecular Structure of 1679-18-1 (4-Chlorophenylboronic acid)
Formula: C6H6BClO2
Molecular Weight: 156.37
Synonyms: p-Chlorophenylboronic acid;(4-chlorophenyl)boronic acid;Boronic acid, (4-chlorophenyl)-;p-Chlorobenzeneboronic acid;
EINECS: 216-845-5
Density: 1.32 g/cm3
Melting Point: 284-289 °C(lit.)
Boiling Point: 295.4 °C at 760 mmHg
Flash Point: 132.4 °C
Solubility: 2.5 g/100 mL
Appearance: off-white to beige crystalline powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 36-37/39-26
Transport Information:
PSA: 40.46000
LogP: 0.01980
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Specification

The 4-Chlorobenzeneboronic acid is an organic compound with the formula C6H6BClO2. The IUPAC name of this chemical is (4-chlorophenyl)boronic acid. With the CAS registry number 1679-18-1, it is also named as (p-chlorophenyl)metaboric acid. The product's categories are Fluorin-contained Phenyl Boronic Acid Series; Blocks; BoronicAcids; Boronic Acid Series; Substituted Boronic Acids; Boric Acid; Boronic Acids; Heterocyclic Compounds; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds). Besides, it is an off-white to beige crystalline powder, which should be stored in a closed cool and dry place.

Physical properties about 4-Chlorobenzeneboronic acid are: (1)ACD/LogP: 2.18; (2)ACD/LogD (pH 5.5): 2.18; (3)ACD/LogD (pH 7.4): 2.14; (4)ACD/BCF (pH 5.5): 26.89; (5)ACD/BCF (pH 7.4): 24.45; (6)ACD/KOC (pH 5.5): 367.05; (7)ACD/KOC (pH 7.4): 333.72; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 18.46 Å2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 38.11 cm3; (14)Molar Volume: 118.3 cm3; (15)Polarizability: 15.11×10-24cm3; (16)Surface Tension: 46.4 dyne/cm; (17)Density: 1.32 g/cm3; (18)Flash Point: 132.4 °C; (19)Enthalpy of Vaporization: 56.51 kJ/mol; (20)Boiling Point: 295.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000693 mmHg at 25°C.

Uses of 4-Chlorobenzeneboronic acid: it can be used to produce 4,4'-dichloro-biphenyl at temperature of 80 °C. This reaction is a kind of Suzuki coupling reaction. It will need reagent Na2CO3, catalyst Pd(PPh3)4 and solvent toluene ethanol. The yield is about 63%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(B(O)O)cc1
(2)InChI: InChI=1/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
(3)InChIKey: CAYQIZIAYYNFCS-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
(5)Std. InChIKey: CAYQIZIAYYNFCS-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#00061,