7-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

• ChemBase ID: 88874
• Molecular Formular: C15H17BClNO2
• Molecular Mass: 289.56498
• Monoisotopic Mass: 289.10408687
• SMILES: n1ccc(c2ccc(cc12)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)nccc2B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)12-7-8-18-13-9-10(17)5-6-11(12)13/h5-9H,1-4H3
• InChIKey: GZDUYRAAWRRVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• IUPAC Traditional name: 7-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• Synonyms: 7-Chloroquinoline-4-boronic acid pinacol ester; 7-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline; 7-Chloroquinoline-4-boronic acid, pinacol ester 90%; 7-氯-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)喹啉; 7-氯喹啉-4-硼酸频哪醇酯

Database IDs

• CAS Number: 871125-83-6
• MDL Number: MFCD07783020
• PubChem SID: 162075772; 24884369
• PubChem CID: 16218076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.507784
• LogD (pH = 7.4): 4.5077996
• Log P: 4.5078
• Molar Refractivity: 74.4392 cm^3
• Polarizability: 32.491222 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-87 °C; 81-87°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 90%; 96%
• Impurities: ≤10 wt. % 7-Chloroquinoline
• Empirical Formula (Hill Notation): C15H17BClNO2

DETAILS

Sigma Aldrich - 658596

Packaging
1 g in glass bottle