5-nitrothiophene-3-carbaldehyde

• ChemBase ID: 81387
• Molecular Formular: C5H3NO3S
• Molecular Mass: 157.14722
• Monoisotopic Mass: 156.98336396
• SMILES: [N+](=O)(c1cc(cs1)C=O)[O-]
• Canonical SMILES: O=Cc1csc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H
• InChIKey: JYVNBTUBCTXNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrothiophene-3-carbaldehyde
• IUPAC Traditional name: 5-nitrothiophene-3-carbaldehyde
• Synonyms: 2-Nitrothiophene-4-carboxaldehyde; 3-Formyl-5-nitrothiophene; 2-Nitrothiophene-4-carboxaldehyde; 4-Formyl-2-nitrothiophene; 5-Nitrothiophene-3-carboxaldehyde; 5-nitrothiophene-3-carbaldehyde; 2-硝基噻吩-4-甲醛

Database IDs

• CAS Number: 75428-45-4
• MDL Number: MFCD00052581
• Beilstein Number: 1342966
• PubChem SID: 162068506
• PubChem CID: 144730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5721703
• LogD (pH = 7.4): 1.5721703
• Log P: 1.5721703
• Molar Refractivity: 35.2282 cm^3
• Polarizability: 12.988509 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C; 79-81°C
• Hydrophobicity(logP): 1.236

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%