3-methyl-1-[(3-methylbutyl)sulfanyl]butane borane

• ChemBase ID: 145083
• Molecular Formular: C10H25BS
• Molecular Mass: 188.1815
• Monoisotopic Mass: 188.1770022
• SMILES: B.CC(C)CCSCCC(C)C
• Canonical SMILES: CC(CCSCCC(C)C)C.B
• InChI: InChI=1S/C10H22S.BH3/c1-9(2)5-7-11-8-6-10(3)4;/h9-10H,5-8H2,1-4H3;1H3
• InChIKey: LEPCCJPKMQCVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylbutyl)sulfanyl]butane borane
• IUPAC Traditional name: diisoamyl sulfide borane
• Synonyms: Isoamylsulfide borane complex; Borane isoamylsulfide complex; 硼烷二异戊基硫醚络合物; 硼烷异戊基硫化物络合物

Database IDs

• CAS Number: 183118-10-7
• PubChem SID: 162239293; 24880053
• PubChem CID: 11424019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2378597
• LogD (pH = 7.4): 4.2378597
• Log P: 4.2378597
• Molar Refractivity: 55.8345 cm^3
• Polarizability: 22.254189 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 25 °C; 77 °F
• Density: 0.814 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Oxidising (O)
• UN Number: 3398
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 3
• Risk Statements: 8-10-14-34
• Safety Statements: 17-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H261-H314
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3398 4.3/PG 3
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C10H25BS

DETAILS

Sigma Aldrich - 562785

Packaging
1, 5 mL in glass bottle
Application

• Reagent for hydroboration of alkenes1