potassium trifluoro[(1E)-3-methoxyprop-1-en-1-yl]boranuide

• ChemBase ID: 140683
• Molecular Formular: C4H7BF3KO
• Molecular Mass: 178.0022896
• Monoisotopic Mass: 178.01791158
• SMILES: [B-](/C=C/COC)(F)(F)F.[K+]
• Canonical SMILES: F[B-](/C=C/COC)(F)F.[K+]
• InChI: InChI=1S/C4H7BF3O.K/c1-9-4-2-3-5(6,7)8;/h2-3H,4H2,1H3;/q-1;+1/b3-2+
• InChIKey: FTWBCMBVSLEMPY-SQQVDAMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[(1E)-3-methoxyprop-1-en-1-yl]boranuide
• IUPAC Traditional name: potassium trifluoro[(1E)-3-methoxyprop-1-en-1-yl]boranuide
• Synonyms: Potassium trans-3-methoxy-1-propenyltrifluoroborate; 反式-3-甲氧基-1-丙烯基三氟硼酸钾

Database IDs

• CAS Number: 1025825-38-0
• MDL Number: MFCD09750463
• PubChem SID: 162234924
• PubChem CID: 71310488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6856
• LogD (pH = 7.4): 0.6856
• Log P: 0.6856
• Molar Refractivity: 26.1856 cm^3
• Polarizability: 10.301237 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-189 °C

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H7BF3KO

DETAILS

Sigma Aldrich - 683590

Packaging
1 g in poly bottle