1-(furan-2-ylmethyl)-1H-pyrrole

• ChemBase ID: 137583
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccn(c1)Cc1ccco1
• Canonical SMILES: c1ccn(c1)Cc1ccco1
• InChI: InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
• InChIKey: BTBFUBUCCJKJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1H-pyrrole
• IUPAC Traditional name: 1-(furan-2-ylmethyl)pyrrole
• Synonyms: 1-Furfurylpyrrole; 1-(Furan-2-ylmethyl)-1H-pyrrole; 1-(2-Furylmethyl)-1H-pyrrole; 1-糠基吡咯

Database IDs

• CAS Number: 1438-94-4
• EC Number: 215-876-1
• MDL Number: MFCD00010080
• PubChem SID: 24901608; 162231845; 24856031
• PubChem CID: 15037
• FEMA ID: 3284
• Council of Europe Number: 2317
• Flavis Number: 13.134

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0615258
• LogD (pH = 7.4): 2.0615258
• Log P: 2.0615258
• Molar Refractivity: 42.717 cm^3
• Polarizability: 16.25325 Å^3
• Polar Surface Area: 18.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/1 mmHg(lit.); 76-78°C/1mm
• Flash Point: 199.4 °F; 92°C(199°F); 93 °C
• Density: 1.081; 1.081 g/mL at 25 °C(lit.)
• Refractive Index: 1.5310; n20/D 1.531(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: vegetable; green; earthy

Safety Information

• Storage Warning: Light Sensitive
• RTECS: UX9631000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 22
• Safety Statements: 27-36/37/39-45; 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H302-H312-H332
• GHS Precautionary statements: P210-P280-P264-P301+P312-P403+P235-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 99%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - W328405

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle