2-chloro-5-(pentafluoro-λ6-sulfanyl)benzoyl chloride

• ChemBase ID: 297370
• Molecular Formular: C7H3Cl2F5OS
• Molecular Mass: 301.061136
• Monoisotopic Mass: 299.92018218
• SMILES: S(c1ccc(c(c1)C(=O)Cl)Cl)(F)(F)(F)(F)F
• Canonical SMILES: ClC(=O)c1cc(ccc1Cl)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H3Cl2F5OS/c8-6-2-1-4(3-5(6)7(9)15)16(10,11,12,13)14/h1-3H
• InChIKey: XMMLXMGRNSFITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22988932
• PubChem SID: 180682901
• PubChem CID: 73995203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4376
• LogD (pH = 7.4): 4.4376
• Log P: 4.4376
• Molar Refractivity: 54.6561 cm^3
• Polarizability: 20.025076 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%