3-chloroisoquinoline-4-carbaldehyde

• ChemBase ID: 68296
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c1nc(c(c2ccccc12)C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)ncc2c1cccc2
• InChI: InChI=1S/C10H6ClNO/c11-10-9(6-13)8-4-2-1-3-7(8)5-12-10/h1-6H
• InChIKey: HMSMGFVSFVMHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroisoquinoline-4-carbaldehyde
• IUPAC Traditional name: 3-chloroisoquinoline-4-carbaldehyde
• Synonyms: 3-Chloroisoquinoline-4-carbaldehyde

Database IDs

• CAS Number: 120285-29-2
• MDL Number: MFCD13193417
• PubChem SID: 162034028
• PubChem CID: 14567279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2817707
• LogD (pH = 7.4): 2.2817743
• Log P: 2.2817743
• Molar Refractivity: 52.8014 cm^3
• Polarizability: 20.77602 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%