2-chloro-5-(pentafluoro-λ6-sulfanyl)benzoic acid

• ChemBase ID: 297367
• Molecular Formular: C7H4ClF5O2S
• Molecular Mass: 282.615476
• Monoisotopic Mass: 281.95406915
• SMILES: S(c1ccc(c(c1)C(=O)O)Cl)(F)(F)(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H4ClF5O2S/c8-6-2-1-4(3-5(6)7(14)15)16(9,10,11,12)13/h1-3H,(H,14,15)
• InChIKey: KNKMPGVWOPIPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22988931
• PubChem SID: 180682898
• PubChem CID: 73995201

CALCULATED PROPERTIES

• Acid pKa: 2.6201985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1464541
• LogD (pH = 7.4): 0.31537473
• Log P: 3.9631
• Molar Refractivity: 50.7976 cm^3
• Polarizability: 18.6249 Å^3
• Polar Surface Area: 37.3 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%