1,2,3,4,5-pentachloro-6-methylbenzene

• ChemBase ID: 111081
• Molecular Formular: C7H3Cl5
• Molecular Mass: 264.36372
• Monoisotopic Mass: 261.8677385
• SMILES: Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• Canonical SMILES: Clc1c(C)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7H3Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
• InChIKey: AVSIMRGRHWKCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentachloro-6-methylbenzene
• IUPAC Traditional name: pentachlorotoluene
• Synonyms: 2,3,4,5,6-PENTACHLOROTOLUENE

Database IDs

• CAS Number: 877-11-2
• PubChem SID: 162097012
• PubChem CID: 13412

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.506891
• LogD (pH = 7.4): 5.506891
• Log P: 5.506891
• Molar Refractivity: 55.1232 cm^3
• Polarizability: 21.80442 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217664

MP Biomedicals Rare Chemical collection