5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 44751
• Molecular Formular: C10H5F3OS
• Molecular Mass: 230.2063096
• Monoisotopic Mass: 230.00132044
• SMILES: c1c(ccc2c1cc(s2)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H5F3OS/c11-10(12,13)7-1-2-9-6(3-7)4-8(5-14)15-9/h1-5H
• InChIKey: DTIDFIVAOCVTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
• Synonyms: 5-(Trifluoromethyl)-1-benzothiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD11841054
• PubChem SID: 162049514
• PubChem CID: 36995608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5720608
• LogD (pH = 7.4): 3.5720608
• Log P: 3.5720608
• Molar Refractivity: 51.7399 cm^3
• Polarizability: 19.512983 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%