3-(1-Adamantyl)-4-methoxyphenylboronic acid supplier

Name
3-(1-ADAMANTYL)-4-METHOXYBENZENEBORONIC ACID
EINECS
CAS No. 459423-32-6
Article Data8
CAS DataBase
Density 1.2 g/cm³
Solubility
Melting Point 239-242
Formula C₁₇H₂₃BO₃
Boiling Point 475.008 °C at 760 mmHg
Molecular Weight 286.179
Flash Point 241.076 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, (4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- (9CI);[3-(1-Adamantyl)-4-methoxyphenyl]boronic acid;{3-[(3s,5s,7s)-Adamantan-1-yl]-4-methoxyphenyl}boronic acid;Boronic acid, B-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-;
PSA 49.69000
LogP 1.84280

3-(1-Adamantyl)-4-methoxyphenylboronic acid Specification

The 3-(1-Adamantyl)-4-methoxyphenylboronic acid, with the cas registry number 459423-32-6, has the systematic name of [3-(1-adamantyl)-4-methoxy-phenyl]boronic acid. It belongs to the product categories of Blocks and Boronic Acids. It is a kind of irritant chemical, and should keep cold. And the molecular formula of the chemical is C₁₇H₂₃BO₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.969; (4)ACD/LogD (pH 7.4): 4.957; (5)ACD/BCF (pH 5.5): 3520.765; (6)ACD/BCF (pH 7.4): 3423.03; (7)ACD/KOC (pH 5.5): 12029.06; (8)ACD/KOC (pH 7.4): 11695.144; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 79.772 cm³; (15)Molar Volume: 238.404 cm³; (16)Polarizability: 31.624×10^-24cm³; (17)Surface Tension: 49.068 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 241.076 °C; (20)Enthalpy of Vaporization: 77.791 kJ/mol; (21)Boiling Point: 475.008 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: B(O)(O)c1cc(c(cc1)OC)[C@@]23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4
(2)InChI: InChI=1/C17H23BO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13,19-20H,4-6,8-10H2,1H3/t11-,12+,13-,17-
(3)InChIKey: FPZOBRFHRPQGAA-FBBPANFNBY

Product Name

3-(1-ADAMANTYL)-4-METHOXYBENZENEBORONIC ACID

3-(1-Adamantyl)-4-methoxyphenylboronic acid Specification

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