4-chloro-1-hydroxynaphthalene-2-carbaldehyde

• ChemBase ID: 247029
• Molecular Formular: C11H7ClO2
• Molecular Mass: 206.62508
• Monoisotopic Mass: 206.01345714
• SMILES: c1(c(c2c(c(c1)Cl)cccc2)O)C=O
• Canonical SMILES: O=Cc1cc(Cl)c2c(c1O)cccc2
• InChI: InChI=1S/C11H7ClO2/c12-10-5-7(6-13)11(14)9-4-2-1-3-8(9)10/h1-6,14H
• InChIKey: FTCRRHMDEKNDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-hydroxynaphthalene-2-carbaldehyde
• IUPAC Traditional name: 4-chloro-1-hydroxynaphthalene-2-carbaldehyde
• Synonyms: 4-chloro-1-hydroxynaphthalene-2-carbaldehyde

Database IDs

• MDL Number: MFCD21233452
• PubChem SID: 164302939
• PubChem CID: 12583352

CALCULATED PROPERTIES

• Acid pKa: 7.5294347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6216965
• LogD (pH = 7.4): 3.3871078
• Log P: 3.6257043
• Molar Refractivity: 55.8779 cm^3
• Polarizability: 22.200031 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.841

Product Information

• Purity: 95%