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

• ChemBase ID: 150503
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c1ccc(cc1)CN1CC=CC1
• Canonical SMILES: C1=CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H13N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-7H,8-10H2
• InChIKey: LRFHKHHUKGZIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-benzyl-2,5-dihydropyrrole
• Synonyms: 1-Benzyl-3-pyrroline; 1-Benzyl-3-pyrroline; 1-苄基-3-吡咯啉

Database IDs

• CAS Number: 6913-92-4
• EC Number: 000-000-0
• MDL Number: MFCD00012324
• Beilstein Number: 111101
• PubChem SID: 162244664; 24858251
• PubChem CID: 561506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.82908815
• LogD (pH = 7.4): 0.8393783
• Log P: 2.2703333
• Molar Refractivity: 52.9503 cm^3
• Polarizability: 20.162064 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/1 mmHg(lit.); 60°C/1mm
• Flash Point: 197.6 °F; 92 °C; 92°C(197°F)
• Density: 0.837; 0.837 g/mL at 25 °C(lit.)
• Refractive Index: 1.5420; n20/D 1.542(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C11H13N

DETAILS

Sigma Aldrich - 302406

Packaging
5 g in glass bottle

REFERENCES

• Product of Toray Industries, Inc.