potassium trifluoro(2-methyl-3,5-dinitrophenyl)boranuide

• ChemBase ID: 298402
• Molecular Formular: C7H5BF3KN2O4
• Molecular Mass: 288.0301096
• Monoisotopic Mass: 287.99315339
• SMILES: [B-](c1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])(F)(F)F.[K+]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[B-](F)(F)F)C.[K+]
• InChI: InChI=1S/C7H5BF3N2O4.K/c1-4-6(8(9,10)11)2-5(12(14)15)3-7(4)13(16)17;/h2-3H,1H3;/q-1;+1
• InChIKey: WATHPRZGMORMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-methyl-3,5-dinitrophenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-methyl-3,5-dinitrophenyl)boranuide
• Synonyms: Potassium 3,5-dinitro-2-methylphenyltrifluoroborate; 3,5-二硝基-2-甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-72-2
• MDL Number: MFCD04115767
• PubChem SID: 180683933
• PubChem CID: 44886960

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5041
• LogD (pH = 7.4): 2.5041
• Log P: 2.5041
• Molar Refractivity: 47.6604 cm^3
• Polarizability: 17.898657 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210°C

Safety Information

• 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%