pentachlorobenzonitrile

• ChemBase ID: 79403
• Molecular Formular: C7Cl5N
• Molecular Mass: 275.3466
• Monoisotopic Mass: 272.84733741
• SMILES: N#Cc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7Cl5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
• InChIKey: INICGXSKJYKEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorobenzonitrile
• IUPAC Traditional name: pentachlorobenzonitrile
• Synonyms: 1-Cyano-2,3,4,5,6-pentachlorobenzene; Pentachlorobenzonitrile; 2,3,4,5,6-Pentachloro-benzonitrile

Database IDs

• CAS Number: 20925-85-3
• MDL Number: MFCD00173666
• PubChem SID: 162044166
• PubChem CID: 30363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8495655
• LogD (pH = 7.4): 4.8495655
• Log P: 4.8495655
• Molar Refractivity: 55.8036 cm^3
• Polarizability: 21.981789 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%