pentachlorobenzoyl chloride

• ChemBase ID: 798025
• Molecular Formular: C7Cl6O
• Molecular Mass: 312.7923
• Monoisotopic Mass: 309.8080307
• SMILES: C(=O)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(C(=O)Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7Cl6O/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10
• InChIKey: AAUSLOKBERXEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorobenzoyl chloride
• IUPAC Traditional name: pentachlorobenzoyl chloride
• Synonyms: 2,3,4,5,6-Pentachloro-benzoyl chloride

Database IDs

• CAS Number: 1825-23-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.184382
• LogD (pH = 7.4): 5.184382
• Log P: 5.184382
• Molar Refractivity: 61.1967 cm^3
• Polarizability: 24.059004 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%