(2,2,3,3,4,4,5,5-2H8)pyrrolidine

• ChemBase ID: 145154
• Molecular Formular: C4H9N
• Molecular Mass: 71.12096
• Monoisotopic Mass: 71.07349929
• SMILES: C1CCNC1
• Canonical SMILES: C1CCCN1
• InChI: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
• InChIKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3,4,4,5,5-^2H₈)pyrrolidine
• IUPAC Traditional name: (2,2,3,3,4,4,5,5-^2H₈)pyrrolidine
• Synonyms: Pyrrolidine-2,2,3,3,4,4,5,5-d8; 吡咯烷-2,2,3,3,4,4,5,5-d8

Database IDs

• CAS Number: 212625-79-1
• MDL Number: MFCD01074150
• PubChem SID: 162239364; 24872828
• PubChem CID: 12196044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.028154
• LogD (pH = 7.4): -2.9595618
• Log P: 0.212919
• Molar Refractivity: 22.2344 cm^3
• Polarizability: 8.905697 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C(lit.)
• Flash Point: 3 °C; 37.4 °F
• Density: 0.946 g/mL at 25 °C
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 1922
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-35
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• RID/ADR: UN 1922 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 79.01 by atom % calculation
• Empirical Formula (Hill Notation): C4D8HN

DETAILS

Sigma Aldrich - 493384

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.