potassium trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]boranuide

• ChemBase ID: 94376
• Molecular Formular: C8H6BF3KNO4
• Molecular Mass: 287.0420496
• Monoisotopic Mass: 286.99790442
• SMILES: [K+].[B-](c1cc(cc(c1)[N+](=O)[O-])C(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)[B-](F)(F)F)[N+](=O)[O-].[K+]
• InChI: InChI=1S/C8H6BF3NO4.K/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16;/h2-4H,1H3;/q-1;+1
• InChIKey: JIKFIMLHTHLRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]boranuide; potassium trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]boranuide
• Synonyms: Potassium (3-methoxycarbonyl-5-nitrophenyl)trifluoroborate 96%; Potassium 3-methoxycarbonyl-5-nitrophenyltrifluoroborate; 3-甲氧基羰基-5-硝基苯三氟硼酸钾盐

Database IDs

• CAS Number: 850623-56-2
• MDL Number: MFCD04115749
• PubChem SID: 162081030
• PubChem CID: 44717221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2309
• LogD (pH = 7.4): 2.2309
• Log P: 2.2309
• Molar Refractivity: 48.324 cm^3
• Polarizability: 18.56788 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-284°C; 280-284°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%