1-methyl-5-(tributylstannyl)-1H-pyrazole

• ChemBase ID: 144460
• Molecular Formular: C16H32N2Sn
• Molecular Mass: 371.13968
• Monoisotopic Mass: 372.15874303
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccnn1C
• Canonical SMILES: CCCC[Sn](c1ccnn1C)(CCCC)CCCC
• InChI: InChI=1S/C4H5N2.3C4H9.Sn/c1-6-4-2-3-5-6;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3
• InChIKey: MEFBHJAGBFBLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tributylstannyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-(tributylstannyl)pyrazole
• Synonyms: (1-Methyl-1H-pyrazol-5-yl)tributylstannane; 1-Methyl-5-(tributylstannyl)-1H-pyrazole

Database IDs

• CAS Number: 170682-50-5
• MDL Number: MFCD19686983
• PubChem SID: 162238675
• PubChem CID: 21867455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3472793
• LogD (pH = 7.4): 3.3474972
• Log P: 3.3475
• Molar Refractivity: 92.0467 cm^3
• Polarizability: 36.337395 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.160 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 35-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H400
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H32N2Sn

DETAILS

Sigma Aldrich - 739499

Packaging
1 g in glass bottle