6-chloro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 807611
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1cc2c(cc1Cl)cc[nH]c2=O
• Canonical SMILES: Clc1ccc2c(c1)cc[nH]c2=O
• InChI: InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
• InChIKey: AVLGVJHAZWURPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 6-chloro-2H-isoquinolin-1-one
• Synonyms: 6-CHLORO-1(2H)-ISOQUINOLINONE

Database IDs

• CAS Number: 131002-09-0

CALCULATED PROPERTIES

• Acid pKa: 12.773337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9282744
• LogD (pH = 7.4): 1.9282727
• Log P: 1.9282744
• Molar Refractivity: 48.2406 cm^3
• Polarizability: 17.827932 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%