tributyl(isocyanato)stannane

• ChemBase ID: 149137
• Molecular Formular: C13H27NOSn
• Molecular Mass: 332.06058
• Monoisotopic Mass: 333.11145849
• SMILES: CCCC[Sn](CCCC)(CCCC)N=C=O
• Canonical SMILES: CCCC[Sn](N=C=O)(CCCC)CCCC
• InChI: InChI=1S/3C4H9.CNO.Sn/c3*1-3-4-2;2-1-3;/h3*1,3-4H2,2H3;;/q;;;-1;+1
• InChIKey: YGUNDMHXMXDGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(isocyanato)stannane
• IUPAC Traditional name: tributyl(isocyanato)stannane
• Synonyms: Tributyltin isocyanate; 三丁基锡异氰酸酯

Database IDs

• CAS Number: 681-99-2
• MDL Number: MFCD08272321
• PubChem SID: 162243305; 24877773
• PubChem CID: 120323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7604988
• LogD (pH = 7.4): 3.7605
• Log P: 3.7605
• Molar Refractivity: 66.5192 cm^3
• Polarizability: 30.587366 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 297 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.203 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• 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-H334-H372-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: [CH3(CH2)3]3SnNCO

DETAILS

Sigma Aldrich - 530786

Packaging
10 g in glass bottle