CAS No.850568-40-0,4-ISOPROPOXY-1,3-PHENYLENEBISBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	850568-40-0
Name:	4-ISOPROPOXY-1,3-PHENYLENEBISBORONIC ACID

Formula:	C₉H₁₄B₂O₅
Molecular Weight:	223.83
Synonyms:	4-Isopropoxybenzene-1,3-bisboronic acid;
Density:	1.24 g/cm³
Melting Point:	104-108 °C
Boiling Point:	480.1 °C at 760 mmHg
Flash Point:	244.1 °C
Hazard Symbols:	Xi
PSA:	90.15000
LogP:	-2.16660

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Specification

The 4-Isopropoxy-1,3-benzenebisboronic acid, with the CAS registry number 850568-40-0, is also known as 4-Isopropoxybenzene-1,3-bisboronic acid. It belongs to the product categories of Blocks; BoronicAcids. This chemical's molecular formula is C₉H₁₄B₂O₅ and molecular weight is 223.83. What's more, its systematic name is called [4-(1-Methylethoxy)benzene-1,3-diyl]diboronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 4-Isopropoxy-1,3-benzenebisboronic acid are: (1) ACD/LogP: 1.75; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.75; (4) ACD/LogD (pH 7.4): 1.72; (5) ACD/BCF (pH 5.5): 12.67; (6) ACD/BCF (pH 7.4): 11.59; (7) ACD/KOC (pH 5.5): 214.24; (8) ACD/KOC (pH 7.4): 195.95; (9) #H bond acceptors: 5; (10) #H bond donors: 4; (11) #Freely Rotating Bonds: 8; (12) Polar Surface Area: 46.15 Å²; (13) Index of Refraction: 1.529; (14) Molar Refractivity: 55.42 cm³; (15) Molar Volume: 179.6 cm³; (16) Surface Tension: 48.7 dyne/cm; (17) Density: 1.24 g/cm³; (18)Flash Point: 244.1 °C; (19) Enthalpy of Vaporization: 78.42 kJ/mol; (20) Boiling Point: 480.1 °C at 760 mmHg; (21) Vapour Pressure: 5.02E-10 mmHg at 25 °C ; (22) Melting Point: 104-108 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1ccc(cc1B(O)O)B(O)O)C(C)C
(2) InChI: InChI=1/C9H14B2O5/c1-6(2)16-9-4-3-7(10(12)13)5-8(9)11(14)15/h3-6,12-15H,1-2H3
(3) InChIKey: VRCVZJKLYXTQEY-UHFFFAOYAB