ethyl 4-iodo-1H-pyrrole-2-carboxylate

• ChemBase ID: 54866
• Molecular Formular: C7H8INO2
• Molecular Mass: 265.04839
• Monoisotopic Mass: 264.9599765
• SMILES: c1(cc(c[nH]1)I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(c[nH]1)I
• InChI: InChI=1S/C7H8INO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
• InChIKey: UPKCWRCTDUDSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-iodo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-iodo-1H-pyrrole-2-carboxylate
• Synonyms: 2-(Ethoxycarbonyl)-4-iodo-1H-pyrrole; Ethyl 4-iodo-1H-pyrrole-2-carboxylate 95+%; Ethyl 4-iodo-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 433267-56-2
• MDL Number: MFCD18904321
• PubChem SID: 162059629
• PubChem CID: 5324606

CALCULATED PROPERTIES

• Acid pKa: 11.318727
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2623599
• LogD (pH = 7.4): 2.26231
• Log P: 2.2623603
• Molar Refractivity: 50.8307 cm^3
• Polarizability: 19.648136 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64 °C; 63-64°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%