5-chlorobenzene-1,3-dicarbaldehyde

• ChemBase ID: 286864
• Molecular Formular: C8H5ClO2
• Molecular Mass: 168.5771
• Monoisotopic Mass: 167.99780708
• SMILES: O=Cc1cc(Cl)cc(C=O)c1
• Canonical SMILES: O=Cc1cc(C=O)cc(c1)Cl
• InChI: InChI=1S/C8H5ClO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H
• InChIKey: DEJPUVFMAXMJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorobenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-chlorobenzene-1,3-dicarbaldehyde
• Synonyms: 5-Chloroisophthalaldehyde

Database IDs

• CAS Number: 105511-08-8
• PubChem SID: 180672395
• PubChem CID: 21288821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0022953
• LogD (pH = 7.4): 2.0022953
• Log P: 2.0022953
• Molar Refractivity: 44.0308 cm^3
• Polarizability: 16.02368 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%