potassium trifluoro({4-[(2-methoxyethyl)carbamoyl]phenyl})boranuide

• ChemBase ID: 297760
• Molecular Formular: C10H12BF3KNO2
• Molecular Mass: 285.1122896
• Monoisotopic Mass: 285.05502537
• SMILES: [B-](c1ccc(cc1)C(=O)NCCOC)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)NCCOC)(F)F.[K+]
• InChI: InChI=1S/C10H12BF3NO2.K/c1-17-7-6-15-10(16)8-2-4-9(5-3-8)11(12,13)14;/h2-5H,6-7H2,1H3,(H,15,16);/q-1;+1
• InChIKey: HOIRNIUHFHDIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro({4-[(2-methoxyethyl)carbamoyl]phenyl})boranuide
• IUPAC Traditional name: potassium trifluoro({4-[(2-methoxyethyl)carbamoyl]phenyl})boranuide
• Synonyms: Potassium 4-(2-methoxyethylaminocarbonyl)phenyltrifluoroborate; 4-(2-甲氧乙胺基羰基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD11977717
• PubChem SID: 180683291
• PubChem CID: 73995225

CALCULATED PROPERTIES

• Acid pKa: 15.42867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8624998
• LogD (pH = 7.4): 0.8625
• Log P: 0.8625
• Molar Refractivity: 54.9968 cm^3
• Polarizability: 21.031536 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%