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1072952-17-0

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Basic Information
CAS No.: 1072952-17-0
Name: 4-(Methoxymethylthio)phenylboronic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 1072952-17-0 (4-(Methoxymethylthio)phenylboronic acid)
Formula: C8H11BO3S
Molecular Weight: 198.051
Synonyms: 4-(METHOXYMETHYLTHIO)PHENYLBORONIC ACID;Boronic acid, B-[4-[(methoxymethyl)thio]phenyl]-
Density: 1.237 g/cm3
Boiling Point: 341.55 °C at 760 mmHg
Flash Point: 160.364 °C
PSA: 74.99000
LogP: 0.06240
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Specification

The CAS registry number of 4-(Methoxymethylthio)phenylboronic acid is 1072952-17-0. It belongs to the product categories of API Intermediates; Boronic Acid. This chemical's molecular formula is C8H11BO3S and molecular weight is 198.05. What's more, its IUPAC name and systematic name are the same which is called [4-(Methoxymethylsulfanyl)phenyl]boronic acid.

Physical properties about 4-(Methoxymethylthio)phenylboronic acid: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.137; (4)ACD/LogD (pH 7.4): 1.101; (5)ACD/BCF (pH 5.5): 4.302; (6)ACD/BCF (pH 7.4): 3.959; (7)ACD/KOC (pH 5.5): 98.874; (8)ACD/KOC (pH 7.4): 90.994; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.99 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 52.3 cm3; (15)Molar Volume: 160.104 cm3; (16)Surface Tension: 48.638 dyne/cm; (17)Density: 1.237 g/cm3; (18)Flash Point: 160.364 °C; (19)Enthalpy of Vaporization: 61.764 kJ/mol; (20)Boiling Point: 341.55 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(cc1)SCOC)(O)O
(2) InChI: InChI=1/C8H11BO3S/c1-12-6-13-8-4-2-7(3-5-8)9(10)11/h2-5,10-11H,6H2,1H3
(3) InChIKey: VWZLCFRKACUMDI-UHFFFAOYAT