dibutyldiisothiocyanatostannane

• ChemBase ID: 141457
• Molecular Formular: C10H18N2S2Sn
• Molecular Mass: 349.09432
• Monoisotopic Mass: 349.99333459
• SMILES: CCCC[Sn](CCCC)(N=C=S)N=C=S
• Canonical SMILES: CCCC[Sn](N=C=S)(N=C=S)CCCC
• InChI: InChI=1S/2C4H9.2CNS.Sn/c2*1-3-4-2;2*2-1-3;/h2*1,3-4H2,2H3;;;/q;;2*-1;+2
• InChIKey: JVLGWEJONYVDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyldiisothiocyanatostannane
• IUPAC Traditional name: dibutyldiisothiocyanatostannane
• Synonyms: Dibutyldiisothiocyanato-stannane; NSC 292417; Dibutyldiisothiocyanato-tin; Dibutyltin diisothiocyanate; 二丁基二异硫氰酸锡; 二异硫氰酸二丁锡

Database IDs

• CAS Number: 15719-34-3
• MDL Number: MFCD08705290
• PubChem SID: 24884827; 162235691
• PubChem CID: 9562033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2313998
• LogD (pH = 7.4): 3.2314
• Log P: 3.2314
• Molar Refractivity: 70.7374 cm^3
• Polarizability: 32.260605 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3146
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-32-33-51/53
• Safety Statements: 28-36/37/39-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H372-H411
• GHS Precautionary statements: P273-P280-P314
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3146 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18N2S2Sn

DETAILS

Sigma Aldrich - 669075

Packaging
1, 10 g in glass bottle
Application
Reactant for synthesis of:
• Macrolactones1
• Isocyanate and isothiocyanate d1- and d2-complexes of vanadocene2Reactant for:
• Unusual adduct formation with organotin(IV) Lewis acids3
• Interactions with vanadyl salicylaldimine β-ketimine and acetylacetonato complexes4