2-(trifluoromethyl)pyrrolidine hydrochloride

• ChemBase ID: 143078
• Molecular Formular: C5H9ClF3N
• Molecular Mass: 175.5798696
• Monoisotopic Mass: 175.03756163
• SMILES: C1CC(NC1)C(F)(F)F.Cl
• Canonical SMILES: FC(C1CCCN1)(F)F.Cl
• InChI: InChI=1S/C5H8F3N.ClH/c6-5(7,8)4-2-1-3-9-4;/h4,9H,1-3H2;1H
• InChIKey: UAKBWWZKKFYLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(trifluoromethyl)pyrrolidine hydrochloride
• Synonyms: (±)-2-(Trifluoromethyl)pyrrolidine hydrochloride; (±)-2-(三氟甲基)吡咯烷 盐酸盐

Database IDs

• CAS Number: 868623-97-6
• MDL Number: MFCD11975306
• PubChem SID: 162237301
• PubChem CID: 25210509

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

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥96.0%; 96.0-104.0% (AT)
• Empirical Formula (Hill Notation): C5H8F3N · HCl

DETAILS

Sigma Aldrich - 725870

Packaging
500 mg in glass bottle