potassium trifluoro({4-[methoxy(methyl)carbamoyl]phenyl})boranuide

• ChemBase ID: 143061
• Molecular Formular: C9H10BF3KNO2
• Molecular Mass: 271.0857096
• Monoisotopic Mass: 271.03937531
• SMILES: [B-](c1ccc(cc1)C(=O)N(C)OC)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)N(OC)C)(F)F.[K+]
• InChI: InChI=1S/C9H10BF3NO2.K/c1-14(16-2)9(15)7-3-5-8(6-4-7)10(11,12)13;/h3-6H,1-2H3;/q-1;+1
• InChIKey: BPTJRBANGJZYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro({4-[methoxy(methyl)carbamoyl]phenyl})boranuide
• IUPAC Traditional name: potassium trifluoro({4-[methoxy(methyl)carbamoyl]phenyl})boranuide
• Synonyms: Weinreb Amide; Potassium 4-(N,O-dimethylhydroxylaminocarbonyl)phenyltrifluoroborate; Potassium [4-(N,O-dimethylhydroxylaminocarbonyl)phenyl]trifluoroborate; 4-(N,O-二甲基羟基氨羰基)苯基三氟硼酸钾; [4-(N,O-二甲基羟基氨基羰基)苯基]三氟硼酸钾

Database IDs

• MDL Number: MFCD16294523
• PubChem SID: 162237284
• PubChem CID: 71306522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.545
• LogD (pH = 7.4): 1.545
• Log P: 1.545
• Molar Refractivity: 50.2002 cm^3
• Polarizability: 19.228685 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-212 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H10BF3KNO2

DETAILS

Sigma Aldrich - 721654

Packaging
1, 5 g in glass bottle