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The 4-Carboxy-3-chlorophenylboronic acid, with the CAS registry number 136496-72-5, is also known as (3-Chloro-4-carboxyphenyl)boronicacid. It belongs to the product categories of Blocks; Boronic Acids; Carboxes; Boronic acid. This chemical's molecular formula is C7H6BClO4 and molecular weight is 200.38. What's more, its systematic name is 2-Chloro-4-(dihydroxyboryl)benzoic acid. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 4-Carboxy-3-chlorophenylboronic acid are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -2.21; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 77.76 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 44.392 cm3; (15)Molar Volume: 129.114 cm3; (16)Polarizability: 17.598×10-24cm3; (17)Surface Tension: 66.94 dyne/cm; (18)Density: 1.552 g/cm3; (19)Flash Point: 213.344 °C; (20)Enthalpy of Vaporization: 72.145 kJ/mol; (21)Boiling Point: 429.153 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. 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. When using it, you need to wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1Cl)B(O)O
(2)Std. InChI: InChI=1S/C7H6BClO4/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H,10,11)
(3)Std. InChIKey: QFAFGWXQNDYXPZ-UHFFFAOYSA-N