2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid

• ChemBase ID: 9331
• Molecular Formular: C9H7F3O2S
• Molecular Mass: 236.2108896
• Monoisotopic Mass: 236.01188512
• SMILES: c1c(ccc(c1)CC(=O)O)SC(F)(F)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: BFDKCZMYQOSTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
• IUPAC Traditional name: {4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
• Synonyms: 4-(Trifluoromethylthio)phenylacetic acid; 4-[(Trifluoromethyl)sulphanyl]phenylacetic acid; 4-[(Trifluoromethyl)thio]phenylacetic acid 98%

Database IDs

• CAS Number: 243977-23-3; 102582-93-4
• MDL Number: MFCD00236351
• PubChem SID: 160972638
• PubChem CID: 2777902

CALCULATED PROPERTIES

• Acid pKa: 3.7443624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8237753
• LogD (pH = 7.4): 0.29266754
• Log P: 3.5797203
• Molar Refractivity: 50.3511 cm^3
• Polarizability: 18.876593 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118°C

Safety Information

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

Product Information

• Purity: 97%