methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase ID: 96397
• Molecular Formular: C13H9F3O2S
• Molecular Mass: 286.2695696
• Monoisotopic Mass: 286.02753519
• SMILES: s1c(cc(c1C(F)(F)F)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O2S/c1-18-12(17)10-7-9(8-5-3-2-4-6-8)11(19-10)13(14,15)16/h2-7H,1H3
• InChIKey: RDMSDMSSVFMCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-4-phenyl-5-(trifluoromethyl)thiophene; Methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 237385-98-7
• MDL Number: MFCD00110251
• PubChem SID: 162083046
• PubChem CID: 2781442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.547117
• LogD (pH = 7.4): 4.547117
• Log P: 4.547117
• Molar Refractivity: 65.8672 cm^3
• Polarizability: 25.463406 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/2mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%