2-(trifluoromethyl)thiophene

• ChemBase ID: 97466
• Molecular Formular: C5H3F3S
• Molecular Mass: 152.1375296
• Monoisotopic Mass: 151.99075576
• SMILES: s1cccc1C(F)(F)F
• Canonical SMILES: FC(c1cccs1)(F)F
• InChI: InChI=1S/C5H3F3S/c6-5(7,8)4-2-1-3-9-4/h1-3H
• InChIKey: FKGYFHXXFBKLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)thiophene
• IUPAC Traditional name: 2-(trifluoromethyl)thiophene
• Synonyms: 2-(Trifluoromethyl)thiophene; 2-(Trifluoromethyl)thiophene 95%

Database IDs

• CAS Number: 86093-76-7
• MDL Number: MFCD04973785
• PubChem SID: 162084073
• PubChem CID: 2760785

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7639756
• LogD (pH = 7.4): 2.7639756
• Log P: 2.7639756
• Molar Refractivity: 28.9216 cm^3
• Polarizability: 10.4125185 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%