2-(trifluoromethyl)pyrrolidine

• ChemBase ID: 10434
• Molecular Formular: C5H8F3N
• Molecular Mass: 139.1189296
• Monoisotopic Mass: 139.06088392
• SMILES: N1C(CCC1)C(F)(F)F
• Canonical SMILES: FC(C1CCCN1)(F)F
• InChI: InChI=1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2
• InChIKey: VINAMCOZNJHNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 2-(trifluoromethyl)pyrrolidine
• Synonyms: 2-(Trifluoromethyl)tetrahydropyrrole; 1-Aza-2-(trifluoromethyl)cyclopentane; (±)-2-(Trifluoromethyl)pyrrolidine; 2-(Trifluoromethyl)pyrrolidine; 2-(Trifluoromethyl)pyrrolidine; (+/-)-2-(三氟甲基)吡咯烷; 2-(三氟甲基)吡咯烷

Database IDs

• CAS Number: 109074-67-1
• MDL Number: MFCD02663405
• PubChem SID: 160973741; 24884752
• PubChem CID: 2782839

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

• Boiling Point: 104-106 °C; 110-111°C; 110-112°C; 110-112°C
• Flash Point: 26 °C; 26°C; 26°C(78°F); 78.8 °F
• Density: 1.21; 1.210 g/mL at 25 °C
• Refractive Index: 1.379; n20/D 1.379

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful/Irritant/Store at -20°C; KEEP COLD, FLAMMABLE
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 1993; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34; 22-36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335; H314-H318-H226
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H8F3N

DETAILS

Sigma Aldrich - 665622

Packaging
1 g in glass bottle
250 mg in glass bottle