1,6-dichloroisoquinoline

• ChemBase ID: 293495
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: Clc1cc2c(c(Cl)ncc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C9H5Cl2N/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H
• InChIKey: JTCCQIDTKFGEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dichloroisoquinoline
• IUPAC Traditional name: 1,6-dichloroisoquinoline
• Synonyms: 1,6-Dichloroisoquinoline; 1,6-DICHLORO-ISOQUINOLINE

Database IDs

• CAS Number: 630421-73-7
• MDL Number: MFCD06738660
• PubChem SID: 180679026
• PubChem CID: 23595199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1732955
• LogD (pH = 7.4): 3.1733165
• Log P: 3.1733167
• Molar Refractivity: 51.0222 cm^3
• Polarizability: 20.731945 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%