2-(1,3-dioxolan-2-yl)-6-methylpyridine

• ChemBase ID: 142231
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: Cc1cccc(n1)C1OCCO1
• Canonical SMILES: Cc1cccc(n1)C1OCCO1
• InChI: InChI=1S/C9H11NO2/c1-7-3-2-4-8(10-7)9-11-5-6-12-9/h2-4,9H,5-6H2,1H3
• InChIKey: BRLNLMMLCNZBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxolan-2-yl)-6-methylpyridine
• IUPAC Traditional name: 2-(1,3-dioxolan-2-yl)-6-methylpyridine
• Synonyms: 2-(1,3,-Dioxolan-2-yl)-6-methylpyridine; 2-(1,3-二氧-2-基)-6-甲基吡啶

Database IDs

• CAS Number: 92765-75-8
• MDL Number: MFCD03701315
• PubChem SID: 24883608; 162236461
• PubChem CID: 2734304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.021647
• LogD (pH = 7.4): 1.0269855
• Log P: 1.0270541
• Molar Refractivity: 43.5181 cm^3
• Polarizability: 17.37338 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)
• Boiling Point: 218 °C(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 1.132 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5220(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 648779

Packaging
1 g in glass bottle