potassium (iodomethyl)trimethylboranuide

• ChemBase ID: 143349
• Molecular Formular: C4H11BIK
• Molecular Mass: 235.94391
• Monoisotopic Mass: 235.96356043
• SMILES: [B-](C)(C)(C)CI.[K+]
• Canonical SMILES: C[B-](CI)(C)C.[K+]
• InChI: InChI=1S/C4H11BI.K/c1-5(2,3)4-6;/h4H2,1-3H3;/q-1;+1
• InChIKey: YPGDEVDDTXBNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (iodomethyl)trimethylboranuide
• IUPAC Traditional name: potassium (iodomethyl)trimethylboranuide
• Synonyms: Potassium (iodomethyl)trifluoroborate; (碘甲基)三氟硼酸钾

Database IDs

• CAS Number: 888711-47-5
• PubChem SID: 162237569
• PubChem CID: 71310934

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9461
• LogD (pH = 7.4): 1.9461
• Log P: 1.9461
• Molar Refractivity: 34.9158 cm^3
• Polarizability: 15.360653 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-258 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2813
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2813 4.3/PG 3

Product Information

• Empirical Formula (Hill Notation): CH2BF3IK

DETAILS

Sigma Aldrich - 718947

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate involved in synthesis of functionalized ethyltrifluoroborates1Organotrifluoroboronates as versatile and stable boronic acid surrogates.