6-chloro-8-iodo-1,4-dihydroquinolin-4-one

• ChemBase ID: 43597
• Molecular Formular: C9H5ClINO
• Molecular Mass: 305.49957
• Monoisotopic Mass: 304.91043947
• SMILES: c12c(c(cc(c2)Cl)I)[nH]ccc1=O
• Canonical SMILES: Clc1cc(I)c2c(c1)c(=O)cc[nH]2
• InChI: InChI=1S/C9H5ClINO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h1-4H,(H,12,13)
• InChIKey: ROKKHCASWKGOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-iodo-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-chloro-8-iodo-1H-quinolin-4-one
• Synonyms: 6-Chloro-8-iodo-4(1H)-quinolinone

Database IDs

• MDL Number: MFCD12498691
• PubChem SID: 162048360
• PubChem CID: 45588270

CALCULATED PROPERTIES

• Acid pKa: 10.411067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.482914
• LogD (pH = 7.4): 3.482517
• Log P: 3.4829192
• Molar Refractivity: 63.186 cm^3
• Polarizability: 23.227707 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251 °C; 249-251°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%