potassium [(1E)-3-bromoprop-1-en-1-yl]trifluoroboranuide

• ChemBase ID: 140366
• Molecular Formular: C3H4BBrF3K
• Molecular Mass: 226.8723696
• Monoisotopic Mass: 225.91785887
• SMILES: [B-](/C=C/CBr)(F)(F)F.[K+]
• Canonical SMILES: BrC/C=C/[B-](F)(F)F.[K+]
• InChI: InChI=1S/C3H4BBrF3.K/c5-3-1-2-4(6,7)8;/h1-2H,3H2;/q-1;+1/b2-1+
• InChIKey: JHSAUSGXIFYUEW-TYYBGVCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(1E)-3-bromoprop-1-en-1-yl]trifluoroboranuide
• IUPAC Traditional name: potassium [(1E)-3-bromoprop-1-en-1-yl]trifluoroboranuide
• Synonyms: Potassium trans-3-bromo-1-propenyltrifluoroborate; 反式-3-溴-1-丙烯基三氟硼酸钾

Database IDs

• MDL Number: MFCD09750472
• PubChem SID: 24885830; 162234610
• PubChem CID: 23693094

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6173
• LogD (pH = 7.4): 1.6173
• Log P: 1.6173
• Molar Refractivity: 27.4689 cm^3
• Polarizability: 10.90297 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H4BBrF3K

DETAILS

Sigma Aldrich - 684937

Packaging
1 g in poly bottle