5-methyl-3,4-dihydro-2H-pyrrole

• ChemBase ID: 70261
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: N1=C(CCC1)C
• Canonical SMILES: CC1=NCCC1
• InChI: InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3
• InChIKey: CTSZPNIMMLSKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 1PYRROLINE2methyl
• Synonyms: 2-Methyl-1-pyrroline; 3,4-Dihydro-5-methyl-2H-pyrrole; 2-Methyl-1-pyrroline; 2-Methyl-1-pyrroline; 2-甲基-1-吡咯啉

Database IDs

• CAS Number: 872-32-2
• EC Number: 212-822-9
• MDL Number: MFCD00128806
• PubChem SID: 24863786; 162035984
• PubChem CID: 70103

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.786562
• LogD (pH = 7.4): -1.7466604
• Log P: 0.5696204
• Molar Refractivity: 26.0439 cm^3
• Polarizability: 9.940771 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 104-105 °C(lit.); 104-105°C
• Flash Point: 10°C(50°F); 11 °C; 51.8 °F
• Density: 0.878; 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; 11-36/37/38
• Safety Statements: 16-26-33; 9-16-20-23-26-33-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• 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

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C5H9N

DETAILS

Sigma Aldrich - 381055

Packaging
5, 25 mL in glass bottle