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

• ChemBase ID: 143016
• Molecular Formular: C11H15BClNO2
• Molecular Mass: 239.5063
• Monoisotopic Mass: 239.08843681
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccncc1Cl
• Canonical SMILES: Clc1cnccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
• InChIKey: VUWRRLUCWJCPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 3-Chloropyridine-4-boronic acid pinacol ester; 3-Chloro-4-pyridineboronic acid pinacol ester; 3-CHLOROPYRIDINE-4-BORONIC ACID PINACOL ESTER; 3-氯-4-吡啶硼酸频哪醇酯; 3-氯吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 458532-90-6
• MDL Number: MFCD06798249
• PubChem SID: 162237240
• PubChem CID: 44755154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1064904
• LogD (pH = 7.4): 3.1065
• Log P: 3.1065
• Molar Refractivity: 58.361 cm^3
• Polarizability: 25.00225 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108°C; 86-90 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H15BClNO2

DETAILS

Sigma Aldrich - 707791

Packaging
1 g in glass bottle
250 mg in glass bottle