Benzothiophene-3-boronic acid supplier

Name
Benzothiophene-3-boronic acid
EINECS
CAS No. 113893-08-6
Article Data5
CAS DataBase
Density 1.355 g/cm³
Solubility
Melting Point 225-230 °C(lit.)
Formula C₈H₇BO₂S
Boiling Point 390.207 °C at 760 mmHg
Molecular Weight 178.019
Flash Point 189.791 °C
Transport Information
Appearance off-white solid
Safety 26-37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, benzo[b]thien-3-yl- (9CI);(Benzo[b]thien-3-yl)boronic acid;(Benzo[b]thiophen-3-yl)boronic acid;(Benzothiophen-3-yl)boronic acid;(Benzothiophene-3-yl)boronic acid;Benzothien-3-ylboronic acid;Thianaphthen-3-ylboronic acid;
PSA 68.70000
LogP 0.58110

Benzothiophene-3-boronic acid Specification

The Benzothiophene-3-boronic acid is an solid organic compound with the formula C₈H₇BO₂S. The IUPAC name of this chemical is 1-benzothiophen-3-ylboronic acid. With the CAS registry number 113893-08-6, it is also named as Thianaphthene-3-boronic acid; and1-Benzothiophen-3-ylboronic acid. The product categories are Blocks; Boronic Acids and Derivatives; Heteroaryl.

Physical properties about this chemical are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 416.92; (6)ACD/BCF (pH 7.4): 370.28; (7)ACD/KOC (pH 5.5): 2611.2; (8)ACD/KOC (pH 7.4): 2319.1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 48.98 cm³; (14)Molar Volume: 131.3 cm³; (15)Surface Tension: 57.3 dyne/cm; (16) Density: 1.35 g/cm³; (17)Flash Point: 189.8 °C; (18)Enthalpy of Vaporization: 67.46 kJ/mol; (19)Boiling Point: 390.2 °C at 760 mmHg Vapour Pressure: 8.67E-07 mmHg at 25°C .

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: B(C1=CSC2=CC=CC=C12)(O)O
(2)InChI: InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
(3)InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N

The toxicity data is as follows: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and you should wear suitable gloves and eye/face protection.

Product Name

Benzothiophene-3-boronic acid

Benzothiophene-3-boronic acid Specification

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