ethyl 4-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 295973
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: CCOC(=O)c1c[nH]cc1c1ccccc1
• Canonical SMILES: CCOC(=O)c1c[nH]cc1c1ccccc1
• InChI: InChI=1S/C13H13NO2/c1-2-16-13(15)12-9-14-8-11(12)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
• InChIKey: VNZGRYAVCWGZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl-1H-pyrrole-3-carboxylate
• Synonyms: 4-Phenylpyrrole-3-carboxylic acid ethyl ester; Ethyl 4-phenylpyrrole-3-carboxylate; ETHYL 4-PHENYLPYRROLE-3-CARBOXYLATE; 4-苯基吡咯-3-甲酸乙酯

Database IDs

• CAS Number: 64276-62-6
• MDL Number: MFCD03931521
• PubChem SID: 180681504
• PubChem CID: 4154165

CALCULATED PROPERTIES

• Acid pKa: 13.434763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.06064
• LogD (pH = 7.4): 3.0606399
• Log P: 3.06064
• Molar Refractivity: 62.7269 cm^3
• Polarizability: 25.276604 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%; 98%