2-bromo-5-(trifluoromethyl)thiophene

• ChemBase ID: 53294
• Molecular Formular: C5H2BrF3S
• Molecular Mass: 231.0335896
• Monoisotopic Mass: 229.90126772
• SMILES: c1(ccc(s1)C(F)(F)F)Br
• Canonical SMILES: FC(c1ccc(s1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3S/c6-4-2-1-3(10-4)5(7,8)9/h1-2H
• InChIKey: YEOCVAKZWADJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)thiophene
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)thiophene
• Synonyms: 2-Bromo-5-(trifluoromethyl)thiophene; 2-BROMO-5-TRIFLUOROMETHYLTHIOPHENE

Database IDs

• CAS Number: 143469-22-1
• MDL Number: MFCD08461914
• PubChem SID: 162058057
• PubChem CID: 26596761

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6987243
• LogD (pH = 7.4): 3.6987243
• Log P: 3.6987243
• Molar Refractivity: 35.7043 cm^3
• Polarizability: 13.695982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%