4-chloro-3-hydroxybenzaldehyde

• ChemBase ID: 289223
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: O=Cc1ccc(Cl)c(O)c1
• Canonical SMILES: O=Cc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
• InChIKey: UJAFGNAOINNEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-hydroxybenzaldehyde
• IUPAC Traditional name: 4-chloro-3-hydroxybenzaldehyde
• Synonyms: 4-Chloro-3-hydroxybenzaldehyde

Database IDs

• CAS Number: 56962-12-0
• MDL Number: MFCD16999770
• PubChem SID: 180674754
• PubChem CID: 13865114

CALCULATED PROPERTIES

• Acid pKa: 7.418027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.981053
• LogD (pH = 7.4): 1.697225
• Log P: 1.9862275
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.759289 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%