dicyclohexylboranyl trifluoromethanesulfonate

• ChemBase ID: 98162
• Molecular Formular: C13H22BF3O3S
• Molecular Mass: 326.1831896
• Monoisotopic Mass: 326.13348062
• SMILES: O(B(C1CCCCC1)C1CCCCC1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)OB(C1CCCCC1)C1CCCCC1)(F)F
• InChI: InChI=1S/C13H22BF3O3S/c15-13(16,17)21(18,19)20-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2
• InChIKey: FBVDLYBQGQLANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexylboranyl trifluoromethanesulfonate
• IUPAC Traditional name: dicyclohexylboranyl trifluoromethanesulfonate
• Synonyms: Dicyclohexylboron triflate; Dicyclohexylboryl trifluoromethanesulfonate; Dicyclohexylboron trifluoromethanesulfonate; Dicyclohexylboranyl trifluoromethanesulphonate; Dicyclohexylboranyl triflate; Dicyclohexyl{[(trifluoromethyl)sulphonyl]oxy}borane; 二环己基(三氟甲烷磺酸)硼烷; 二环己基硼三氟甲基磺酸盐; 双环己基(三氟甲烷磺酰氧基)硼烷

Database IDs

• CAS Number: 145412-54-0
• MDL Number: MFCD06797094
• PubChem SID: 162084621
• PubChem CID: 10958346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3794
• LogD (pH = 7.4): 6.3794
• Log P: 6.3794
• Molar Refractivity: 68.6289 cm^3
• Polarizability: 29.416473 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-65 °C; 59-65°C

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3260
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3260 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H22BF3O3S

DETAILS

Sigma Aldrich - 703052

Packaging
1, 5 g in glass bottle