2,5-dimethyl-1H-pyrrole

• ChemBase ID: 52413
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: [nH]1c(ccc1C)C
• Canonical SMILES: Cc1ccc([nH]1)C
• InChI: InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
• InChIKey: PAPNRQCYSFBWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethylpyrrole
• Synonyms: 2,5-Dimethylpyrrole; 2,5-Dimethylpyrrole; 2,5-Dimethyl-1H-pyrrole; 2,5-二甲基吡咯

Database IDs

• CAS Number: 625-84-3
• EC Number: 210-913-8
• MDL Number: MFCD00005223
• PubChem SID: 162057176; 24893274
• PubChem CID: 12265

CALCULATED PROPERTIES

• Acid pKa: 17.973703
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4522526
• LogD (pH = 7.4): 1.4522526
• Log P: 1.4522526
• Molar Refractivity: 31.1162 cm^3
• Polarizability: 11.574787 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165 °C/740 mmHg(lit.); 51-53°C/8mm
• Flash Point: 129.2 °F; 54 °C
• Density: 0.935 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UX9465930
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-23/24/25-36/37/38; R:25
• Safety Statements: 16-26-36/37/39-45; S:28-29-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H9N

DETAILS

MP Biomedicals - 05202764

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D183601

Packaging
5, 25 g in glass bottle