methyl N-ethyl-N-(tributylstannyl)carbamate

• ChemBase ID: 136990
• Molecular Formular: C16H35NO2Sn
• Molecular Mass: 392.1556
• Monoisotopic Mass: 393.16897337
• SMILES: CCCC[Sn](CCCC)(CCCC)N(CC)C(=O)OC
• Canonical SMILES: CCCC[Sn](N(C(=O)OC)CC)(CCCC)CCCC
• InChI: InChI=1S/C4H9NO2.3C4H9.Sn/c1-3-5-4(6)7-2;3*1-3-4-2;/h3H2,1-2H3,(H,5,6);3*1,3-4H2,2H3;/q;;;;+1/p-1
• InChIKey: YTPREKJCVBYQMI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-ethyl-N-(tributylstannyl)carbamate
• IUPAC Traditional name: methyl N-ethyl-N-(tributylstannyl)carbamate
• Synonyms: Methyl ethyl(tributylstannyl)carbamate; 甲基乙基(三丁基锡)氨基甲酸酯

Database IDs

• CAS Number: 3587-12-0
• MDL Number: MFCD00192296
• PubChem SID: 24866697; 162231256
• PubChem CID: 3384006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4025
• LogD (pH = 7.4): 4.4025
• Log P: 4.4025
• Molar Refractivity: 83.8125 cm^3
• Polarizability: 37.49976 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/0.05 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.143 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 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-H373-H400
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Linear Formula: [CH3(CH2)3]3SnN(C2H5)CO2CH3