1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 70778
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: n1(c(ccc1)C=O)C
• Canonical SMILES: O=Cc1cccn1C
• InChI: InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
• InChIKey: OUKQTRFCDKSEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-methylpyrrole-2-carbaldehyde
• Synonyms: 1-Methylpyrrole-2-carboxaldehyde; N-Methyl-2-pyrrolecarboxaldehyde; 1-Methylpyrrole-2-carboxaldehyde; 1-methyl-1H-pyrrole-2-carbaldehyde; N-甲基-2-吡咯甲醛; 1-甲基吡咯-2-甲醛

Database IDs

• CAS Number: 1192-58-1
• EC Number: 214-755-0
• MDL Number: MFCD00003087
• Beilstein Number: 107811
• PubChem SID: 24847938; 162036488
• PubChem CID: 14504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.90930945
• LogD (pH = 7.4): 0.90930945
• Log P: 0.90930945
• Molar Refractivity: 32.175 cm^3
• Polarizability: 11.693838 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Boiling Point: 192-194 °C(lit.); 87-90 °C/22 mmHg(lit.); 88-90°C/22mm
• Flash Point: 161.6 °F; 72 °C; 72°C(161°F)
• Density: 1.016 g/mL at 25 °C(lit.); 1.07 g/mL at 20 °C(lit.); 1.074
• Refractive Index: 1.5610; n20/D 1.560
• Hydrophobicity(logP): 0.815

Safety Information

• Storage Warning: Air & Light Sensitive; IRRITANT
• RTECS: UX9350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 95%; 95+%; 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 130052

Packaging
5, 25 g in glass bottle