potassium (5-bromothiophen-2-yl)trifluoroboranuide

• ChemBase ID: 143322
• Molecular Formular: C4H2BBrF3KS
• Molecular Mass: 268.9321896
• Monoisotopic Mass: 267.8742798
• SMILES: [B-](c1ccc(s1)Br)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(s1)Br)(F)F.[K+]
• InChI: InChI=1S/C4H2BBrF3S.K/c6-4-2-1-3(10-4)5(7,8)9;/h1-2H;/q-1;+1
• InChIKey: LNJIZRITMDDEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (5-bromothiophen-2-yl)trifluoroboranuide
• IUPAC Traditional name: potassium (5-bromothiophen-2-yl)trifluoroboranuide
• Synonyms: Potassium 5-bromothiophene-2-trifluoroborate; 5-溴噻吩-2-三氟硼酸钾

Database IDs

• MDL Number: MFCD17015269
• PubChem SID: 162237543
• PubChem CID: 49834929

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4399
• LogD (pH = 7.4): 2.4399
• Log P: 2.4399
• Molar Refractivity: 33.0266 cm^3
• Polarizability: 14.030281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 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

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C4H2BBrF3KS

DETAILS

Sigma Aldrich - 729299

Packaging
1, 5 g in glass bottle