2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 143056
• Molecular Formular: C12H14BClN2O2
• Molecular Mass: 264.51576
• Monoisotopic Mass: 264.08368578
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccnc(c1C#N)Cl
• Canonical SMILES: N#Cc1c(ccnc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H14BClN2O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(14)8(9)7-15/h5-6H,1-4H3
• InChIKey: YYPZHORJYDCOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-3-cyanopyridine-4-boronic acid pinacol ester; 2-Chloro-3-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloro-3-cyano-4-pyridinylboronic acid pinacol ester; 2-氯-3-氰吡啶-4-硼酸频哪酯; 2-氯-3-氰基-4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)吡啶; 2-氯-3-氰基-4-吡啶基硼酸频哪醇酯

Database IDs

• CAS Number: 878194-94-6
• MDL Number: MFCD09037479
• PubChem SID: 162237279
• PubChem CID: 44755174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2922
• LogD (pH = 7.4): 3.2922
• Log P: 3.2922
• Molar Refractivity: 65.1439 cm^3
• Polarizability: 26.907047 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101°C; 90-97 °C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14BClN2O2

DETAILS

Sigma Aldrich - 718920

Packaging
1 g in glass bottle
250 mg in glass bottle