3-(1,3,2-dioxaborinan-2-yl)pyridine

• ChemBase ID: 91512
• Molecular Formular: C8H10BNO2
• Molecular Mass: 162.9815
• Monoisotopic Mass: 163.08045897
• SMILES: B1(c2cccnc2)OCCCO1
• Canonical SMILES: C1COB(OC1)c1cccnc1
• InChI: InChI=1S/C8H10BNO2/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1,3-4,7H,2,5-6H2
• InChIKey: ZUUZNOFTKGDLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,2-dioxaborinan-2-yl)pyridine
• IUPAC Traditional name: 3-(1,3,2-dioxaborinan-2-yl)pyridine
• Synonyms: 2-(Pyridin-3-yl)-1,3,2-dioxaborinane; 3-(1,3,2-Dioxaborinan-2-yl)pyridine; Pyridine-3-boronic acid, propane-1,3-diol ester; 2-(3-Pyridyl)-1,3,2-dioxaborinane; Pyridine-3-boronic acid 1,3-propanediol ester; 1,3-propanediol cyclic ester; 3-[1,3,2]Dioxaborinan-2-yl-pyridine; 3-Pyridineboronic acid glycol ester; 3-Pyridyl trimethylene borate; Pyridine-3-boronic acid; 3-Pyridineboronic acid 1,3-propanediol ester; 吡啶-3-硼酸1,3-丙二醇酯; 1,3-丙二醇环酯; 3-[1,3,2]-二氧杂硼烷-2-基-吡啶; 3-吡啶基三亚甲基硼酸酯; 3-吡啶硼酸乙二醇酯; 吡啶-3-硼酸; 吡啶-3-硼酸 1,3-丙二醇酯

Database IDs

• CAS Number: 131534-65-1
• EC Number: 000-000-0
• MDL Number: MFCD01075749
• Beilstein Number: 6138748
• PubChem SID: 162078211; 24882430
• PubChem CID: 4198005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6491634
• LogD (pH = 7.4): 1.6578875
• Log P: 1.658
• Molar Refractivity: 40.3076 cm^3
• Polarizability: 17.575993 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 100-104°C; 95-99 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C8H10BNO2

DETAILS

Sigma Aldrich - 631566

Packaging
1, 5 g in glass bottle