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

• ChemBase ID: 303941
• Molecular Formular: C6H5NO3S
• Molecular Mass: 171.1738
• Monoisotopic Mass: 170.99901403
• SMILES: CC(=O)c1ccc(s1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3
• InChIKey: CMXUIQITENCDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitrothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitrothiophen-2-yl)ethanone
• Synonyms: Methyl 5-nitro-2-thienyl ketone; 2-Acetyl-5-nitrothiophene; 2-乙酰基-5-硝基噻吩

Database IDs

• CAS Number: 39565-00-9
• MDL Number: MFCD00041211
• Beilstein Number: 131129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5497549
• LogD (pH = 7.4): 1.5497547
• Log P: 1.5497549
• Molar Refractivity: 38.8311 cm^3
• Polarizability: 14.79514 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.183072

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• RTECS: OB5040000
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-68
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H341
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%