methyl 6-(trifluoromethyl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 43940
• Molecular Formular: C11H7F3O2S
• Molecular Mass: 260.2322896
• Monoisotopic Mass: 260.01188512
• SMILES: c1cc(cc2c1cc(s2)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H7F3O2S/c1-16-10(15)9-4-6-2-3-7(11(12,13)14)5-8(6)17-9/h2-5H,1H3
• InChIKey: QHWPUCBUPABCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 6-(trifluoromethyl)benzo[b]thiophene-2-carboxylate; Methyl 6-(trifluoromethyl)-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 863118-41-6
• MDL Number: MFCD07371545
• PubChem SID: 162048703
• PubChem CID: 18526202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8630354
• LogD (pH = 7.4): 3.8630354
• Log P: 3.8630354
• Molar Refractivity: 57.1812 cm^3
• Polarizability: 22.091686 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%