5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

• ChemBase ID: 78190
• Molecular Formular: C12H15BN2O2S
• Molecular Mass: 262.1357
• Monoisotopic Mass: 262.09472913
• SMILES: B1(c2cc3nsnc3cc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C12H15BN2O2S/c1-11(2)12(3,4)17-13(16-11)8-5-6-9-10(7-8)15-18-14-9/h5-7H,1-4H3
• InChIKey: KISHNZJGTMYYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole; 2,1,3-Benzothiadiazole-5-boronic acid, pinacol ester; Benzo[c][1,2,5]thiadiazol-5-ylboronic acid pinacol ester; 苯并[c][1,2,5]噻二唑-5-基硼酸频哪醇酯

Database IDs

• CAS Number: 1168135-03-2
• MDL Number: MFCD11867874
• PubChem SID: 162104402
• PubChem CID: 46738015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.975
• LogD (pH = 7.4): 3.975
• Log P: 3.975
• Molar Refractivity: 66.1955 cm^3
• Polarizability: 28.467415 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-86 °C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15BN2O2S

DETAILS

Sigma Aldrich - 715565

Packaging
1 g in glass bottle
250 mg in glass bottle