methyl 2-(thiophen-3-yl)acetate

• ChemBase ID: 86524
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1cc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1cscc1
• InChI: InChI=1S/C7H8O2S/c1-9-7(8)4-6-2-3-10-5-6/h2-3,5H,4H2,1H3
• InChIKey: RZGRWVULDSXQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(thiophen-3-yl)acetate
• IUPAC Traditional name: methyl thiophen-3-acetate
• Synonyms: Methyl 3-thienylacetate; Thiophene-3-acetic acid methyl ester; Methyl 3-thiopheneacetate; methyl 2-(3-thienyl)acetate; 噻吩-3-乙酸甲酯

Database IDs

• CAS Number: 58414-52-1
• EC Number: 261-242-2
• MDL Number: MFCD00052947
• Beilstein Number: 4378596
• PubChem SID: 162073640
• PubChem CID: 94041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5373302
• LogD (pH = 7.4): 1.5373302
• Log P: 1.5373302
• Molar Refractivity: 39.2405 cm^3
• Polarizability: 15.302537 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-129°C/25mm
• Refractive Index: 1.5215

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 否

Product Information

• Purity: 98%