1-(5-chloro-4-nitrothiophen-2-yl)ethan-1-one

• ChemBase ID: 88516
• Molecular Formular: C6H4ClNO3S
• Molecular Mass: 205.61886
• Monoisotopic Mass: 204.96004167
• SMILES: s1c(c([N+](=O)[O-])cc1C(=O)C)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Cl)C(=O)C
• InChI: InChI=1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
• InChIKey: HHHNIUPEIAJYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-4-nitrothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-4-nitrothiophen-2-yl)ethanone
• Synonyms: 1-(5-chloro-4-nitrothiophen-2-yl)ethan-1-one; 2-Acetyl-5-chloro-4-nitrothiophene; 5-Acetyl-2-chloro-3-nitrothiophene, tech

Database IDs

• MDL Number: MFCD00084858
• PubChem SID: 162075459
• PubChem CID: 521105

CALCULATED PROPERTIES

• Acid pKa: 14.570956
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1537995
• LogD (pH = 7.4): 2.1537995
• Log P: 2.1537995
• Molar Refractivity: 44.6401 cm^3
• Polarizability: 16.85155 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%