5-(5-bromothiophen-2-yl)-1,2-oxazole

• ChemBase ID: 86026
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: s1c(ccc1Br)c1ccno1
• Canonical SMILES: Brc1ccc(s1)c1ccno1
• InChI: InChI=1S/C7H4BrNOS/c8-7-2-1-6(11-7)5-3-4-9-10-5/h1-4H
• InChIKey: FCUZGSQWFAXBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromothiophen-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-(5-bromothiophen-2-yl)-1,2-oxazole
• Synonyms: 5-(5-bromo-2-thienyl)isoxazole; 2-Bromo-5-(isoxazol-5-yl)thiophene; 5-(5-Bromothien-2-yl)-1,2-oxazole; 5-(5-Bromothien-2-yl)isoxazole

Database IDs

• CAS Number: 138716-31-1
• MDL Number: MFCD03618406
• PubChem SID: 162073142
• PubChem CID: 2757026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6169136
• LogD (pH = 7.4): 2.6169143
• Log P: 2.6169143
• Molar Refractivity: 46.1863 cm^3
• Polarizability: 18.841574 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%