1-[chloro(pyrrolidin-1-yl)methylidene]-1$l^{5}-pyrrolidin-1-ylium; tetrafluoroboranuide

• ChemBase ID: 93066
• Molecular Formular: C9H16BClF4N2
• Molecular Mass: 274.4943528
• Monoisotopic Mass: 274.10311948
• SMILES: ClC(=[N+]1CCCC1)N1CCCC1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.ClC(=[N+]1CCCC1)N1CCCC1
• InChI: InChI=1S/C9H16ClN2.BF4/c10-9(11-5-1-2-6-11)12-7-3-4-8-12;2-1(3,4)5/h1-8H2;/q+1;-1
• InChIKey: NRROZYAIGHAMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[chloro(pyrrolidin-1-yl)methylidene]-1$l^{5}-pyrrolidin-1-ylium; tetrafluoroboranuide; (1Z)-1-[chloro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium; tetrafluoroboranuide; 1-[chloro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1-[chloro(pyrrolidin-1-yl)methylidene]-1$l^{5}-pyrrolidin-1-ylium tetrafluoroborate; (1Z)-1-[chloro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium tetrafluoroborate; 1-[chloro(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium tetrafluoroborate
• Synonyms: 1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium tetrafluoroborate 97%; Chloro-N,N,N',N'-bis(tetramethylene)formamidinium tetrafluoroborate; 1-(Chloro-1-pyrrolidinylmethylene)pyrrolidinium tetrafluoroborate; Chloro-dipyrrolidinocarbenium tetrafluoroborate; Chloro-N,N,N′,N′-bis(tetramethylene)formamidinium tetrafluoroborate; 氯化-N,N,N',N'-双(丝亚甲基)乙酸甲脒四氟硼酸; 1-(氯-1-吡咯烷基亚甲基)吡咯烷鎓四氟磷酸盐

Database IDs

• CAS Number: 115007-14-2
• MDL Number: MFCD00191334
• PubChem SID: 162079764; 24854380
• PubChem CID: 2736654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.8953432
• LogD (pH = 7.4): -1.8953432
• Log P: -1.8953432
• Molar Refractivity: 63.5177 cm^3
• Polarizability: 19.863277 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104°C

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• 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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 97%
• Empirical Formula (Hill Notation): C9H16BClF4N2

DETAILS

Sigma Aldrich - 23957

Other Notes
Reactive, non-hygroscopic peptide coupling reagent suitable for N-methyl amino acids1,2