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169126-64-1

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Basic Information
CAS No.: 169126-64-1
Name: 3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLBORONIC ACID
Molecular Structure:
Molecular Structure of 169126-64-1 (3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLBORONIC ACID)
Formula: C15H23BO2
Molecular Weight: 246.157
Synonyms: (3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronicacid;
Density: 1.04g/cm3
Melting Point: 198-201°C
Boiling Point: 374.484 °C at 760 mmHg
Flash Point: 180.282 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant/Keep Cold;  Xi:Irritant/Keep Cold;
PSA: 40.46000
LogP: 2.02380
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Specification

The Boronic acid,(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)- (9CI), with CAS registry number 169126-64-1, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of (3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C15H23BO2.

Physical properties of Boronic acid,(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)- (9CI): (1)ACD/LogP: 4.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 15083; (6)ACD/BCF (pH 7.4): 14719; (7)ACD/KOC (pH 5.5): 34081; (8)ACD/KOC (pH 7.4): 33259; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 72.916 cm3; (15)Molar Volume: 235.449 cm3; (16)Polarizability: 28.906×10-24cm3; (17)Surface Tension: 39.44 dyne/cm; (18)Density: 1.045 g/cm3; (19)Flash Point: 180.282 °C; (20)Enthalpy of Vaporization: 65.604 kJ/mol; (21)Boiling Point: 374.484 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1c(cc2c(c1)C(CCC2(C)C)(C)C)C
(2)InChI: InChI=1/C15H23BO2/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3/h8-9,17-18H,6-7H2,1-5H3
(3)InChIKey: CHQAGZBOYKWZNW-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C15H23BO2/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3/h8-9,17-18H,6-7H2,1-5H3
(5)Std. InChIKey: CHQAGZBOYKWZNW-UHFFFAOYSA-N