3-chloro-2-hydroxy-5-phenylbenzaldehyde

• ChemBase ID: 286518
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1(c(c(cc(c1)c1ccccc1)Cl)O)C=O
• Canonical SMILES: O=Cc1cc(cc(c1O)Cl)c1ccccc1
• InChI: InChI=1S/C13H9ClO2/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h1-8,16H
• InChIKey: KQDUENYZXACNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxy-5-phenylbenzaldehyde
• IUPAC Traditional name: 3-chloro-2-hydroxy-5-phenylbenzaldehyde
• Synonyms: 3-chloro-2-hydroxy-5-phenylbenzaldehyde

Database IDs

• MDL Number: MFCD16753480
• PubChem SID: 180672049
• PubChem CID: 62378670

CALCULATED PROPERTIES

• Acid pKa: 6.843192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.264348
• LogD (pH = 7.4): 3.633376
• Log P: 4.283453
• Molar Refractivity: 64.5639 cm^3
• Polarizability: 25.658985 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.225

Product Information

• Purity: 95%