2-(3-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 289539
• Molecular Formular: C10H14BClO2S
• Molecular Mass: 244.54596
• Monoisotopic Mass: 244.04960877
• SMILES: CC1(C)C(C)(C)OB(c2c(Cl)ccs2)O1
• Canonical SMILES: Clc1ccsc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H14BClO2S/c1-9(2)10(3,4)14-11(13-9)8-7(12)5-6-15-8/h5-6H,1-4H3
• InChIKey: UAAAZOFUOOBDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Chlorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Chlorothiophene-2-boronic acid pinacol ester; 3-氯噻吩-2-硼酸频哪酯

Database IDs

• CAS Number: 1040281-97-7
• MDL Number: MFCD09837624
• PubChem SID: 180675070
• PubChem CID: 45588127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0123
• LogD (pH = 7.4): 4.0123
• Log P: 4.0123
• Molar Refractivity: 56.7836 cm^3
• Polarizability: 24.582098 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%