4-[(trifluoromethyl)sulfanyl]benzamide

• ChemBase ID: 97126
• Molecular Formular: C8H6F3NOS
• Molecular Mass: 221.1995496
• Monoisotopic Mass: 221.01221948
• SMILES: S(c1ccc(cc1)C(=O)N)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: ILYWYSLTZOUSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzamide
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzamide
• Synonyms: 4-(Trifluoromethylthio)benzamide; 4-[(Trifluoromethyl)thio]benzamide; 4-(三氟甲硫基)苯甲酰胺

Database IDs

• CAS Number: 330-15-4
• MDL Number: MFCD02689728
• PubChem SID: 24879475; 162083742
• PubChem CID: 2422516

CALCULATED PROPERTIES

• Acid pKa: 14.11408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7926123
• LogD (pH = 7.4): 2.7926123
• Log P: 2.7926123
• Molar Refractivity: 48.1219 cm^3
• Polarizability: 17.508291 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F3CSC6H4CONH2

DETAILS

Sigma Aldrich - 555533

Packaging
1 g in glass bottle