(2S)-1-(trifluoroacetyl)pyrrolidine-2-carbonyl chloride

• ChemBase ID: 122864
• Molecular Formular: C7H7ClF3NO2
• Molecular Mass: 229.5841896
• Monoisotopic Mass: 229.01174081
• SMILES: N1(C(=O)C(F)(F)F)[C@H](C(=O)Cl)CCC1
• Canonical SMILES: ClC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C7H7ClF3NO2/c8-5(13)4-2-1-3-12(4)6(14)7(9,10)11/h4H,1-3H2/t4-/m0/s1
• InChIKey: NUOYJPPISCCYDH-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(trifluoroacetyl)pyrrolidine-2-carbonyl chloride
• IUPAC Traditional name: (2S)-1-(trifluoroacetyl)pyrrolidine-2-carbonyl chloride
• Synonyms: TPC; (S)-(-)-N-(Trifluoroacetyl)prolyl chloride solution; (S)-(-)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl chloride solution; (S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride; (S)-(-)-N-(三氟乙酰基)脯氨酰氯 溶液; (S)-(-)-N-(三氟乙酰基)吡咯烷-2-羰酰氯 溶液

Database IDs

• CAS Number: 36724-68-2
• MDL Number: MFCD00010418
• Beilstein Number: 480791
• PubChem SID: 162217217; 24854932
• PubChem CID: 3082449

CALCULATED PROPERTIES

• Acid pKa: 19.7157
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1784592
• LogD (pH = 7.4): 1.1784592
• Log P: 1.1784592
• Molar Refractivity: 42.4989 cm^3
• Polarizability: 15.911972 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.308 g/mL at 25 °C
• Refractive Index: n20/D 1.424

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1593
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1593 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.1 M in methylene chloride
• Grade: for GC; purum p.a.
• Optical Purity: ee: 97% (GLC); enantiomeric ratio: >96:4 (GC)
• Empirical Formula (Hill Notation): C7H7ClF3NO2

DETAILS

Sigma Aldrich - 248509

Application
Derivatizing agent for the GC assay of chiral amines and alcohols.
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 91694

Other Notes
Chiral derivatizing agent for the analysis of alcohols and amines by GC or HPLC1,2,3,4