potassium (3-carboxy-5-nitrophenyl)trifluoroboranuide

• ChemBase ID: 94366
• Molecular Formular: C7H4BF3KNO4
• Molecular Mass: 273.0154696
• Monoisotopic Mass: 272.98225435
• SMILES: [B-](c1cc(cc(c1)[N+](=O)[O-])C(=O)O)(F)(F)F.[K+]
• Canonical SMILES: OC(=O)c1cc(cc(c1)[B-](F)(F)F)[N+](=O)[O-].[K+]
• InChI: InChI=1S/C7H4BF3NO4.K/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16;/h1-3H,(H,13,14);/q-1;+1
• InChIKey: SIWVLQBUGXHWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-carboxy-5-nitrophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (3-carboxy-5-nitrophenyl)trifluoroboranuide; potassium (3-carboxy-5-nitrophenyl)trifluoroboranuide
• Synonyms: Potassium (3-carboxy-5-nitrophenyl)trifluoroborate 96%; Potassium 3-carboxy-5-nitrophenyltrifluoroborate; 3-羧基-5-硝基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-76-6
• MDL Number: MFCD04115772
• PubChem SID: 162081020
• PubChem CID: 44717203

CALCULATED PROPERTIES

• Acid pKa: 3.6144984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2850184
• LogD (pH = 7.4): -1.8299575
• Log P: 1.5992
• Molar Refractivity: 43.5549 cm^3
• Polarizability: 16.586773 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°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%