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

• ChemBase ID: 43133
• Molecular Formular: C6H6INO2
• Molecular Mass: 251.02181
• Monoisotopic Mass: 250.94432644
• SMILES: c1(cc(c[nH]1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c[nH]1)I
• InChI: InChI=1S/C6H6INO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
• InChIKey: KRNGDJYQOKCQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-iodo-1H-pyrrole-2-carboxylate
• Synonyms: 4-Iodopyrrole-2-carboxylic acid methyl ester; Methyl 4-iodopyrrole-2-carboxylate; Methyl 4-iodo-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 40740-41-8
• MDL Number: MFCD07368824
• PubChem SID: 162047896
• PubChem CID: 11673249

CALCULATED PROPERTIES

• Acid pKa: 11.324857
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9055519
• LogD (pH = 7.4): 1.9055028
• Log P: 1.9055525
• Molar Refractivity: 46.0821 cm^3
• Polarizability: 17.863722 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C; 76-78°C; 77-78°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• 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%; 97%