ethyl 4-(1H-pyrrol-1-yl)benzoate

• ChemBase ID: 90949
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c2ccc(cc2)C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C13H13NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-3-4-10-14/h3-10H,2H2,1H3
• InChIKey: FOELSWUYONNGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(pyrrol-1-yl)benzoate
• Synonyms: Ethyl 4-(1-pyrrolo)benzoate, tech; 4-(1-Pyrrolyl)benzoic acid ethyl ester; Ethyl 4-(1-pyrrolyl)benzoate; 4-(1-吡咯基)苯甲酸乙酯

Database IDs

• CAS Number: 5044-37-1
• MDL Number: MFCD01313323
• PubChem SID: 162077653
• PubChem CID: 2736468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2950494
• LogD (pH = 7.4): 3.2950494
• Log P: 3.2950494
• Molar Refractivity: 72.5843 cm^3
• Polarizability: 24.578493 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-76°C; 74-76°C
• Boiling Point: 122°C/0.2mm; 140-145°C/0.01mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%