ethyl 2-(thiophen-2-yl)benzoate

• ChemBase ID: 92903
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: O(C(=O)c1ccccc1c1cccs1)CC
• Canonical SMILES: CCOC(=O)c1ccccc1c1cccs1
• InChI: InChI=1S/C13H12O2S/c1-2-15-13(14)11-7-4-3-6-10(11)12-8-5-9-16-12/h3-9H,2H2,1H3
• InChIKey: YEZCHNWSAPLQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thiophen-2-yl)benzoate
• IUPAC Traditional name: ethyl 2-(thiophen-2-yl)benzoate
• Synonyms: ethyl 2-thien-2-ylbenzoate; Ethyl 2-(thien-2-yl)benzoate 97%

Database IDs

• CAS Number: 6072-48-6
• MDL Number: MFCD06205188
• PubChem SID: 162079601
• PubChem CID: 2795561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.757904
• LogD (pH = 7.4): 3.757904
• Log P: 3.757904
• Molar Refractivity: 64.858 cm^3
• Polarizability: 26.203442 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%