3-chloro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 255235
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: [nH]1c(=O)c2c(cc1Cl)cccc2
• Canonical SMILES: Clc1cc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5H,(H,11,12)
• InChIKey: MIUBFDSCKFOYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-chloro-2H-isoquinolin-1-one
• Synonyms: 3-chloroisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD03426668
• PubChem SID: 164311145
• PubChem CID: 735146

CALCULATED PROPERTIES

• Acid pKa: 10.518249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9935373
• LogD (pH = 7.4): 1.993248
• Log P: 1.9935409
• Molar Refractivity: 58.286 cm^3
• Polarizability: 17.789385 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%