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42599-18-8

Basic Information
CAS No.: 42599-18-8
Name: E-HEXEN-1-YLBORONIC ACID
Article Data: 17
Molecular Structure:
Molecular Structure of 42599-18-8 (E-HEXEN-1-YLBORONIC ACID)
Formula: C6H13BO2
Molecular Weight: 127.979
Synonyms: Boronicacid, (1E)-1-hexenyl- (9CI);Boronic acid, 1-hexenyl-, (E)-;(E)-1-Hexen-1-ylboronic acid;(E)-1-Hexenylboronic acid;[(1E)-1-Hexenyl]boronicacid;trans-1-Hexen-1-ylboronic acid;trans-1-Hexenylboronic acid;
Density: 0.926 g/cm3
Melting Point: 62-63 °C
Boiling Point: 227.8 °C at 760 mmHg
Flash Point: 91.6 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 40.46000
LogP: 0.74480
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Specification

The Boronic acid, B-(1E)-1-hexenyl-, with the CAS registry number of 42599-18-8, is also known as trans-1-Hexenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C6H13BO2 and molecular weight is 127.98. What's more, its IUPAC name is Hex-5-en-2-ylboronic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, this chemical must be kept in cold storage.

Physical properties about Boronic acid, B-(1E)-1-hexenyl- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.33; (6)ACD/BCF (pH 7.4): 51.14; (7)ACD/KOC (pH 5.5): 583.32; (8)ACD/KOC (pH 7.4): 581.1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 36.4 cm3; (15)Molar Volume: 138.1 cm3; (16)Surface Tension: 31.9 dyne/cm; (17)Density: 0.926 g/cm3; (18)Flash Point: 91.6 °C; (19)Enthalpy of Vaporization: 53.99 kJ/mol; (20)Boiling Point: 227.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0148 mmHg at 25 °C.

Uses of Boronic acid, B-(1E)-1-hexenyl-: it is used to produce other chemicals. For example, it is used to produce 1-(1-Hexenyl)-2-thiomethylbenzene by heating. This reaction needs reagent 2 M aq. NaOH, catalyst Pd(PPh)3. Meanwhile, it needs solvents Tetrahydrofuran and H2O. The reaction time is 4 hours. The yield is about 88 %.

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 protective clothing, 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: OB(O)/C=C/CCCC
(2) InChI: InChI=1/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3/b6-5+
(3) InChIKey: GWFKSQSXNUNYAC-AATRIKPKBR