2,5-dimethyl-2,5-dihydro-1H-pyrrole

• ChemBase ID: 147767
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: CC1C=CC(N1)C
• Canonical SMILES: CC1C=CC(N1)C
• InChI: InChI=1S/C6H11N/c1-5-3-4-6(2)7-5/h3-7H,1-2H3
• InChIKey: TXQDHQBSNAJSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-2,5-dihydro-1H-pyrrole
• Synonyms: 2,5-Dimethyl-3-pyrroline, mixture of cis and trans; 2,5-二甲基-3-吡咯啉（顺反异构体混合物）

Database IDs

• CAS Number: 59480-92-1
• EC Number: 261-781-3
• MDL Number: MFCD00005215
• PubChem SID: 24849114; 162241950
• PubChem CID: 101066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2429762
• LogD (pH = 7.4): -2.0513432
• Log P: 0.9959623
• Molar Refractivity: 31.8806 cm^3
• Polarizability: 12.366833 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-105 °C(lit.)
• Flash Point: 41 °F; 5 °C
• Density: 0.824 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4404(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6H11N

DETAILS

Sigma Aldrich - 151327

Other Notes
Remainder 2,5-dimethyl-1-pyrroline
Packaging
1, 5 g in glass bottle