5-(thiophen-2-yl)-1,2-oxazole-3-carbaldehyde

• ChemBase ID: 54342
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(c2cccs2)cc(no1)C=O
• Canonical SMILES: O=Cc1noc(c1)c1cccs1
• InChI: InChI=1S/C8H5NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-5H
• InChIKey: ICENILRKNUKRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,2-oxazole-3-carbaldehyde
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,2-oxazole-3-carbaldehyde
• Synonyms: 5-Thiophen-2-yl-isoxazole-3-carbaldehyde; 5-(2-thienyl)-3-isoxazolecarbaldehyde; 3-Formyl-5-(thien-2-yl)isoxazole; 5-(Thien-2-yl)isoxazole-3-carboxaldehyde 90%

Database IDs

• CAS Number: 465514-11-8
• MDL Number: MFCD03086160
• PubChem SID: 162059105
• PubChem CID: 2776546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0692112
• LogD (pH = 7.4): 2.0692112
• Log P: 2.0692112
• Molar Refractivity: 45.6024 cm^3
• Polarizability: 17.85729 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Nitrogen
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%