3-chloro-4,5-dihydroxybenzaldehyde

• ChemBase ID: 244379
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: c1(c(cc(cc1O)C=O)Cl)O
• Canonical SMILES: O=Cc1cc(O)c(c(c1)Cl)O
• InChI: InChI=1S/C7H5ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
• InChIKey: RNNPYEYJHJEDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,5-dihydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4,5-dihydroxybenzaldehyde
• Synonyms: 3-chloro-4,5-dihydroxybenzaldehyde

Database IDs

• CAS Number: 34098-18-5
• MDL Number: MFCD06380366
• PubChem SID: 164300289
• PubChem CID: 2468182

CALCULATED PROPERTIES

• Acid pKa: 6.0660315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.579298
• LogD (pH = 7.4): 0.40162206
• Log P: 1.6826622
• Molar Refractivity: 41.4086 cm^3
• Polarizability: 15.429587 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%