1-methyl-1H-pyrrole

• ChemBase ID: 89487
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: n1(cccc1)C
• Canonical SMILES: Cn1cccc1
• InChI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
• InChIKey: OXHNLMTVIGZXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole
• IUPAC Traditional name: N-methylpyrrole
• Synonyms: N-Methylpyrrole; N-Methylpyrrole; 1-Methylpyrrole; 1-Methyl-1H-pyrrole; N-甲基吡咯; N-甲基吡咯; 1-甲基吡咯

Database IDs

• CAS Number: 96-54-8
• EC Number: 202-513-7
• MDL Number: MFCD00005345
• Beilstein Number: 104181
• PubChem SID: 24902047; 162076367; 24897193
• PubChem CID: 7304
• Flavis Number: 14.023

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.276806
• LogD (pH = 7.4): 1.276806
• Log P: 1.276806
• Molar Refractivity: 25.7135 cm^3
• Polarizability: 9.80673 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -57 °C(lit.); -57°C; -57°C
• Boiling Point: 112-113 °C(lit.); 112-113°C; 112-113°C
• Flash Point: 15°C(59°F); 16 °C; 16°C; 60.8 °F
• Density: 0.91; 0.912; 0.914 g/mL at 25 °C(lit.)
• Refractive Index: 1.4880
• Vapor Pressure: 15 mmHg ( 20.2 °C)
• Vapor Density: 2.8 (vs air)
• Organoleptic: woody; herbaceous; smoky

Safety Information

• Storage Warning: Highly Flammable/Irritant
• RTECS: UX9640000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-36/37/38; 11-36/37/38
• Safety Statements: 16-26-36; 9-16-23-26-33-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• Explode Limits: 6 %
• GHS Hazard statements: H225-H301-H315-H319-H335; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 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: ≥99%; 98%; 99%
• Grade: NI
• Empirical Formula (Hill Notation): C5H7N

DETAILS

Sigma Aldrich - M78801

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W509973

Packaging
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5 kg in poly drum

REFERENCES

• Reaction of benzenoid aromatics with lactones under Friedel-Crafts conditions normally results in alkylation. With 1-methylpyrrole and - or δ-lactones in the presence of AlCl₃, acylation at the 2-position predominates: Tetrahedron Lett., 36, 6739 (1995).
• Lithiation occurs at the 2-position. Excess n-BuLi in the presence of TMEDA leads to 2,5-dimetallation: J. Chem. Soc. Perkin I, 887 (1977).