1,2,5-trimethyl-1H-pyrrole

• ChemBase ID: 148788
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: Cc1ccc(n1C)C
• Canonical SMILES: Cc1ccc(n1C)C
• InChI: InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
• InChIKey: YRABRACUKBOTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-1H-pyrrole
• IUPAC Traditional name: 1,2,5-trimethylpyrrole
• Synonyms: 1,2,5-Trimethylpyrrole; 1,2,5-三甲基吡咯

Database IDs

• CAS Number: 930-87-0
• EC Number: 213-225-6
• MDL Number: MFCD00003090
• PubChem SID: 24900495; 162242963
• PubChem CID: 70260

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6759286
• LogD (pH = 7.4): 1.6759286
• Log P: 1.6759286
• Molar Refractivity: 36.0129 cm^3
• Polarizability: 13.337006 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173 °C(lit.); 173°C
• Flash Point: 125.6 °F; 52 °C; 52°C(126°F)
• Density: 0.807 g/mL at 25 °C(lit.); 0.92
• Refractive Index: 1.5010; n20/D 1.498(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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: 99%
• Empirical Formula (Hill Notation): C7H11N

DETAILS

Sigma Aldrich - T80306

Packaging
5 g in glass bottle