trifluoro(pyrrolidin-1-ium-1-ylmethyl)boranuide

• ChemBase ID: 143613
• Molecular Formular: C5H11BF3N
• Molecular Mass: 152.9537496
• Monoisotopic Mass: 153.09366442
• SMILES: [B-](C[NH+]1CCCC1)(F)(F)F
• Canonical SMILES: F[B-](C[NH+]1CCCC1)(F)F
• InChI: InChI=1S/C5H10BF3N/c7-6(8,9)5-10-3-1-2-4-10/h1-5H2/q-1/p+1
• InChIKey: IYJIUAKWLMMDRX-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(pyrrolidin-1-ium-1-ylmethyl)boranuide
• IUPAC Traditional name: trifluoro(pyrrolidin-1-ium-1-ylmethyl)boranuide
• Synonyms: (Pyrrolidinium-1-ylmethyl)trifluoroborate; (Pyrrolidinium-1-ylmethyl)trifluoroborate internal salt; (吡咯烷鎓-1-基甲基)三氟硼酸内盐

Database IDs

• MDL Number: MFCD20134172
• PubChem SID: 162237831
• PubChem CID: 71311002

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.1260173
• LogD (pH = 7.4): 1.1562012
• Log P: 1.1566
• Molar Refractivity: 41.7739 cm^3
• Polarizability: 12.346633 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-104 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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): C5H11BF3N

DETAILS

Sigma Aldrich - 718998

Packaging
1, 5 g in glass bottle