Name: 4-ISOPROPOXYCARBONYLPHENYLBORONIC ACID
SKU: 342002-82-8

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Basic Information

Molecular Structure:
CAS No.:	342002-82-8
Name:	4-ISOPROPOXYCARBONYLPHENYLBORONIC ACID

Formula:	C₁₀H₁₃BO₄
Molecular Weight:	208.02
Synonyms:	4-Isopropoxycarbonylphenylboronicacid;
Density:	1.17 g/cm³
Melting Point:	111 °C
Boiling Point:	359 °C at 760 mmHg
Flash Point:	170.9 °C
Appearance:	beige crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	66.76000
LogP:	-0.06840

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Specification

The Benzoic acid, 4-borono-, 1-(1-methylethyl) ester, with the CAS registry number of 342002-82-8, is also known as 4-Isopropoxycarbonylphenylboronic acid and Isopropyl 4-boronobenzoate. It belongs to the product categories of Blocks; Boronic Acids; Carboxes; Aryl; Organoborons. This chemical's molecular formula is C₁₀H₁₃BO₄ and molecular weight is 208.02. What's more, its IUPAC name is {4-[(1-Methylethoxy)carbonyl]phenyl}boronic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place with the temperature below 4 °C. Meanwhile, it should avoid contact with oxidant, acid, non-compatible material.

Physical properties about Benzoic acid, 4-borono-, 1-(1-methylethyl) ester are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 42.42; (6)ACD/BCF (pH 7.4): 35.1; (7)ACD/KOC (pH 5.5): 508.5; (8)ACD/KOC (pH 7.4): 420.73; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 53.63 cm³; (15)Molar Volume: 176.5 cm³; (16)Surface Tension: 43.6 dyne/cm; (17)Density: 1.17 g/cm³; (18)Flash Point: 170.9 °C; (19)Enthalpy of Vaporization: 63.79 kJ/mol; (20)Boiling Point: 359 °C at 760 mmHg; (21)Vapour Pressure: 8.86E-06 mmHg at 25 °C.

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

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)c1ccc(B(O)O)cc1
(2) InChI: InChI=1/C10H13BO4/c1-7(2)15-10(12)8-3-5-9(6-4-8)11(13)14/h3-7,13-14H,1-2H3
(3) InChIKey: NIQHFKWRHJZMQU-UHFFFAOYAS