heptachloroisoquinoline

• ChemBase ID: 90841
• Molecular Formular: C9Cl7N
• Molecular Mass: 370.274
• Monoisotopic Mass: 366.78504277
• SMILES: n1c(c2c(c(c(c(c2c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(c1Cl)c(Cl)c(c(c2Cl)Cl)Cl
• InChI: InChI=1S/C9Cl7N/c10-3-1-2(4(11)7(14)6(3)13)8(15)17-9(16)5(1)12
• InChIKey: BYFJWFNAVPMYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptachloroisoquinoline
• IUPAC Traditional name: heptachloroisoquinoline
• Synonyms: Heptachloro-2-azanaphthalene; Heptachloroisoquinoline

Database IDs

• CAS Number: 13180-41-1
• PubChem SID: 162077550
• PubChem CID: 56604197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.4137173
• LogD (pH = 7.4): 6.4137173
• Log P: 6.4137173
• Molar Refractivity: 76.1075 cm^3
• Polarizability: 30.636591 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Harmful/Irritant