5-chloro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 815720
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1cc2c(c(c1)Cl)cc[nH]c2=O
• Canonical SMILES: Clc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
• InChIKey: GICPXUYMHMNYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-chloro-2H-isoquinolin-1-one
• Synonyms: 5-chloroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 24188-73-6

CALCULATED PROPERTIES

• Acid pKa: 12.698157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9282744
• LogD (pH = 7.4): 1.9282725
• Log P: 1.9282744
• Molar Refractivity: 48.2406 cm^3
• Polarizability: 17.830477 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%