5-(3-nitrophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 254627
• Molecular Formular: C11H7NO3S
• Molecular Mass: 233.24318
• Monoisotopic Mass: 233.01466409
• SMILES: [N+](=O)(c1cc(c2sc(cc2)C=O)ccc1)[O-]
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO3S/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H
• InChIKey: FWBJYBHOUJJDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3-nitrophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-nitrophenyl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 38401-73-9
• MDL Number: MFCD06410197
• PubChem SID: 164310537
• PubChem CID: 390173

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: 60.7727 cm^3
• Polarizability: 23.708832 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%; 98%