methyl 2-(1H-pyrrol-1-yl)benzoate

• ChemBase ID: 52479
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(cccc1)c1c(cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1n1cccc1
• InChI: InChI=1S/C12H11NO2/c1-15-12(14)10-6-2-3-7-11(10)13-8-4-5-9-13/h2-9H,1H3
• InChIKey: KUEYSLOCROREKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(pyrrol-1-yl)benzoate
• Synonyms: 1-(2-Methoxycarbonylphenyl)pyrrole; 2-(1-Pyrrolyl)benzoic acid methyl ester; Methyl 2-(1-pyrrolyl)benzoate; methyl 2-(1H-pyrrol-1-yl)benzoate; 2-(1-吡咯基)苯甲酸 甲基 酯

Database IDs

• CAS Number: 10333-67-2
• MDL Number: MFCD00015395
• PubChem SID: 162057242
• PubChem CID: 2776733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9382415
• LogD (pH = 7.4): 2.9382415
• Log P: 2.9382415
• Molar Refractivity: 67.8357 cm^3
• Polarizability: 22.739462 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-91°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%