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4-Pentyloxyphenylboronic acid

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Name

4-Pentyloxyphenylboronic acid

EINECS N/A
CAS No. 146449-90-3 Density 1.066 g/cm3
PSA 49.69000 LogP 0.93540
Solubility N/A Melting Point 98-100°C
Formula C11H17BO3 Boiling Point 355.349 °C at 760 mmHg
Molecular Weight 208.065 Flash Point 168.71 °C
Transport Information N/A Appearance off-white solid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 146449-90-3 ((4-PENTYLOXYPHENYL)BORONIC ACID) Hazard Symbols IrritantXi
Synonyms

[4-(pentyloxy)phenyl]boronic acid;4-Pentyloxyphenylboronic acid;boronic acid, B-[4-(pentyloxy)phenyl]-;

Article Data 6

4-Pentyloxyphenylboronic acid Specification

The 4-Pentyloxyphenylboronic acid, with the CAS registry number 146449-90-3, has the systematic name of [4-(pentyloxy)phenyl]boronic acid. It is also called UNII-H1VG379J2X. It belongs to the product categories of Blocks and BoronicAcids. And the molecular formula of the chemical is C11H17BO3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 337.73; (6)ACD/BCF (pH 7.4): 322.23; (7)ACD/KOC (pH 5.5): 2246.35; (8)ACD/KOC (pH 7.4): 2143.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 58.17 cm3; (15)Molar Volume: 195.2 cm3; (16)Polarizability: 23.06×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 168.7 °C; (20)Enthalpy of Vaporization: 63.36 kJ/mol; (21)Boiling Point: 355.3 °C at 760 mmHg; (22)Vapour Pressure: 1.15E-05 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccc(cc1)B(O)O)CCCCC
(2)InChI: InChI=1/C11H17BO3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8,13-14H,2-4,9H2,1H3
(3)InChIKey: WHFKSJLAGACWMF-UHFFFAOYAQ

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