1-benzyl-1H-pyrrole

• ChemBase ID: 151938
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: c1ccc(cc1)Cn1cccc1
• Canonical SMILES: c1ccc(cc1)Cn1cccc1
• InChI: InChI=1S/C11H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-9H,10H2
• InChIKey: FNEQHKCQXDKYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrole
• IUPAC Traditional name: benzopyrrole
• Synonyms: N-Benzylpyrrole; 1-Benzylpyrrole; N-苄基吡咯

Database IDs

• CAS Number: 2051-97-0
• EC Number: 218-137-1
• MDL Number: MFCD00963301
• PubChem SID: 162246084; 24880290
• PubChem CID: 74922

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.001279
• LogD (pH = 7.4): 3.001279
• Log P: 3.001279
• Molar Refractivity: 50.3261 cm^3
• Polarizability: 19.447393 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/0.9 mmHg(lit.)
• Refractive Index: n20/D 1.5685(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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 3

Product Information

• Purity: 97%
• Bulk Density: 1.020 g/mL
• Empirical Formula (Hill Notation): C11H11N

DETAILS

Sigma Aldrich - 566322

Packaging
5 g in glass bottle