1H-pyrrole-3-carbaldehyde

• ChemBase ID: 68914
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: [nH]1cc(cc1)C=O
• Canonical SMILES: O=Cc1c[nH]cc1
• InChI: InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
• InChIKey: CHNYVNOFAWYUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1H-pyrrole-3-carbaldehyde
• Synonyms: 3-Formyl-1H-pyrrole; 1H-Pyrrole-3-carboxaldehyde 95%; Pyrrole-3-carboxaldehyde; 1H-Pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 7126-39-8
• MDL Number: MFCD03426733
• PubChem SID: 162034644
• PubChem CID: 640308

CALCULATED PROPERTIES

• Acid pKa: 14.900553
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7656323
• LogD (pH = 7.4): 0.7656323
• Log P: 0.7656323
• Molar Refractivity: 27.4008 cm^3
• Polarizability: 9.935642 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C; 65°C; 65-68°C
• Hydrophobicity(logP): 0.565

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%