(2S)-2-(trifluoromethyl)pyrrolidine

• ChemBase ID: 10415
• Molecular Formular: C5H8F3N
• Molecular Mass: 139.1189296
• Monoisotopic Mass: 139.06088392
• SMILES: C1CN[C@@H](C1)C(F)(F)F
• Canonical SMILES: FC([C@@H]1CCCN1)(F)F
• InChI: InChI=1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2/t4-/m0/s1
• InChIKey: VINAMCOZNJHNIH-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: (2S)-2-(trifluoromethyl)pyrrolidine
• Synonyms: 2(S)-2-(Trifluoromethyl)pyrrolidine; (S)-2-(Trifluoromethyl)pyrrolidine; (S)-(+)-2-(Trifluoromethyl)pyrrolidine; (S)-(+)-2-(三氟甲基)吡咯烷

Database IDs

• CAS Number: 119580-41-5
• MDL Number: MFCD03093766
• PubChem SID: 160973722; 24884751
• PubChem CID: 2782840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3908279
• LogD (pH = 7.4): 1.1967195
• Log P: 1.2277822
• Molar Refractivity: 27.3547 cm^3
• Polarizability: 10.227822 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31°C; 27-31°C; 29-33 °C; 29-33°C
• Boiling Point: 110-111°C; 110-112°C
• Flash Point: 26°C(79°F); 29 °C; 29°C; 84.2 °F
• Optical Rotation: +10 (c=1 in methanol)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful; IRRITANT, KEEP COLD
• European Hazard Symbols: Corrosive (C); Flammable (F); Harmful (Xn)
• UN Number: 1325; UN2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-22-36/37/38; 11-34
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H315-H319-H335; H314-H318-H228
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H8F3N

DETAILS

Sigma Aldrich - 665614

Packaging
1 g in glass bottle
250 mg in glass bottle