1H-pyrrole-2-carbaldehyde

• ChemBase ID: 67260
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: [nH]1c(ccc1)C=O
• Canonical SMILES: O=Cc1ccc[nH]1
• InChI: InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
• InChIKey: ZSKGQVFRTSEPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: pyrrole-2-carboxaldehyde
• Synonyms: 2-Formyl-1H-pyrrole; 1H-Pyrrole-2-carboxaldehyde 99%; 2-Formylpyrrole; Pyrrole-2-carboxaldehyde; 2-Pyrrolylcarboxaldehyde; 2-Pyrrolaldehyde; Pyrrole-2-aldehyde; NSC 112885; NSC 66394; 1H-Pyrrole-2-carbaldehyde; PYRROLE-2-CARBOXALDEHYDE; 2-甲酰基吡咯; 吡咯-2-甲醛

Database IDs

• CAS Number: 1003-29-8
• EC Number: 213-705-5
• MDL Number: MFCD00005217
• Beilstein Number: 105745
• PubChem SID: 162032996; 24898842
• PubChem CID: 13854

CALCULATED PROPERTIES

• Acid pKa: 14.207729
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6856334
• LogD (pH = 7.4): 0.68563336
• Log P: 0.6856334
• Molar Refractivity: 27.2783 cm^3
• Polarizability: 9.935525 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Low Melting Yellow Solid
• Melting Point: 40-43°C; 40-46°C; 43-46 °C(lit.); 43-46°C; 44-46 °C
• Boiling Point: 217-219 °C(lit.); 217-219°C; 217-219°C
• Flash Point: 106°C(222°F); 107 °C; 107°C; 224 °F; 224.6 °F

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5H5NO

DETAILS

Sigma Aldrich - P73404

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Building block for porphyrin synthesis: J. Chem. Soc., Perkin 1, 1235 (1996).