5,8-dichloro-7-nitroisoquinoline

• ChemBase ID: 51507
• Molecular Formular: C9H4Cl2N2O2
• Molecular Mass: 243.04626
• Monoisotopic Mass: 241.96498274
• SMILES: c1([N+](=O)[O-])c(c2c(c(c1)Cl)ccnc2)Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c2c1ccnc2)Cl
• InChI: InChI=1S/C9H4Cl2N2O2/c10-7-3-8(13(14)15)9(11)6-4-12-2-1-5(6)7/h1-4H
• InChIKey: NEWSYZKPVVHRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-7-nitroisoquinoline
• IUPAC Traditional name: 5,8-dichloro-7-nitroisoquinoline
• Synonyms: 5,8-Dichloro-7-nitroisoquinoline

Database IDs

• MDL Number: MFCD16622792
• PubChem SID: 162056270
• PubChem CID: 51072011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.892636
• LogD (pH = 7.4): 2.8931174
• Log P: 2.8931236
• Molar Refractivity: 57.2856 cm^3
• Polarizability: 22.645414 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 191 °C; 190-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%