methyl 2-(5-nitrothiophen-2-yl)acetate

• ChemBase ID: 274729
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: c1([N+](=O)[O-])sc(CC(=O)OC)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(s1)CC(=O)OC
• InChI: InChI=1S/C7H7NO4S/c1-12-7(9)4-5-2-3-6(13-5)8(10)11/h2-3H,4H2,1H3
• InChIKey: BYXXCKXNNUMAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-nitrothiophen-2-yl)acetate
• IUPAC Traditional name: methyl 2-(5-nitrothiophen-2-yl)acetate
• Synonyms: methyl 2-(5-nitrothiophen-2-yl)acetate

Database IDs

• MDL Number: MFCD12172986
• PubChem SID: 164330639
• PubChem CID: 43449019

CALCULATED PROPERTIES

• Acid pKa: 19.869759
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7757497
• LogD (pH = 7.4): 1.7757497
• Log P: 1.7757497
• Molar Refractivity: 45.5092 cm^3
• Polarizability: 17.375637 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%