2-chloro-5-(pentafluoro-λ6-sulfanyl)benzamide

• ChemBase ID: 297385
• Molecular Formular: C7H5ClF5NOS
• Molecular Mass: 281.630716
• Monoisotopic Mass: 280.97005357
• SMILES: S(c1ccc(c(c1)C(=O)N)Cl)(F)(F)(F)(F)F
• Canonical SMILES: NC(=O)c1cc(ccc1Cl)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5ClF5NOS/c8-6-2-1-4(3-5(6)7(14)15)16(9,10,11,12)13/h1-3H,(H2,14,15)
• InChIKey: ISPQOXNUNOTXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pentafluoro-λ^6-sulfanyl)benzamide
• IUPAC Traditional name: 2-chloro-5-(pentafluoro-λ^6-sulfanyl)benzamide
• Synonyms: 2-Chloro-5-(pentafluorothio)benzamide

Database IDs

• MDL Number: MFCD22988934
• PubChem SID: 180682916
• PubChem CID: 73995213

CALCULATED PROPERTIES

• Acid pKa: 11.8781185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0982997
• LogD (pH = 7.4): 3.0982866
• Log P: 3.0983
• Molar Refractivity: 52.6198 cm^3
• Polarizability: 19.032219 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%