methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 41466
• Molecular Formular: C11H7F3O2S
• Molecular Mass: 260.2322896
• Monoisotopic Mass: 260.01188512
• SMILES: c1(ccc2c(c1)cc(s2)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H7F3O2S/c1-16-10(15)9-5-6-4-7(11(12,13)14)2-3-8(6)17-9/h2-5H,1H3
• InChIKey: JWHOGTDVUZFYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-5-(trifluoromethyl)-1-benzothiophene; Methyl 5-(trifluoromethyl)benzo[b]thiophene-2-carboxylate; Methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 146137-92-0
• MDL Number: MFCD03012932
• PubChem SID: 162046229
• PubChem CID: 1477956

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: 22.09129 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 124 °C; 123-124°C

Safety Information

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

Product Information

• Purity: >95%