5-(2-nitrophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 252321
• Molecular Formular: C11H7NO3S
• Molecular Mass: 233.24318
• Monoisotopic Mass: 233.01466409
• SMILES: [N+](=O)(c1c(c2sc(cc2)C=O)cccc1)[O-]
• Canonical SMILES: O=Cc1ccc(s1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO3S/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H
• InChIKey: XATOZQNAFCDQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-nitrophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(2-nitrophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(2-nitrophenyl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 42545-34-6
• MDL Number: MFCD08444285
• PubChem SID: 164308231
• PubChem CID: 13791174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1825452
• LogD (pH = 7.4): 3.1825452
• Log P: 3.1825452
• Molar Refractivity: 61.7769 cm^3
• Polarizability: 23.719645 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%