1,7-dichloroisoquinoline

• ChemBase ID: 288119
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: Clc1cc2c(cc1)ccnc2Cl
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C9H5Cl2N/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-5H
• InChIKey: NRBSVPXPMBQUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dichloroisoquinoline
• IUPAC Traditional name: 1,7-dichloroisoquinoline
• Synonyms: 1,7-Dichloroisoquinoline

Database IDs

• CAS Number: 70810-24-1
• MDL Number: MFCD11846494
• PubChem SID: 180673650
• PubChem CID: 640956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.173311
• LogD (pH = 7.4): 3.1733167
• Log P: 3.1733167
• Molar Refractivity: 51.0222 cm^3
• Polarizability: 20.728966 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%