trifluoro(morpholin-4-ium-4-ylmethyl)boranuide

• ChemBase ID: 71339
• Molecular Formular: C5H11BF3NO
• Molecular Mass: 168.9531496
• Monoisotopic Mass: 169.08857904
• SMILES: [NH+]1(C[B-](F)(F)F)CCOCC1
• Canonical SMILES: F[B-](C[NH+]1CCOCC1)(F)F
• InChI: InChI=1S/C5H10BF3NO/c7-6(8,9)5-10-1-3-11-4-2-10/h1-5H2/q-1/p+1
• InChIKey: FQKLIGKQQGNVHW-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(morpholin-4-ium-4-ylmethyl)boranuide
• IUPAC Traditional name: trifluoro(morpholin-4-ium-4-ylmethyl)boranuide
• Synonyms: (Morpholinium-4-ylmethyl)trifluoroborate internal salt; (Morpholinium-4-ylmethyl)trifluoroborate internal salt; (吗啉-4-基甲基)三氟硼酸内盐

Database IDs

• CAS Number: 1268340-94-8
• MDL Number: MFCD20134168
• PubChem SID: 162036929
• PubChem CID: 53243644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48825702
• LogD (pH = 7.4): 0.4883982
• Log P: 0.4884
• Molar Refractivity: 43.3074 cm^3
• Polarizability: 13.142687 Å^3
• Polar Surface Area: 13.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C

Safety Information

• Storage Warning: IRRITANT
• 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: 95%