3-hydroxy-4-iodobenzaldehyde

• ChemBase ID: 79634
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: O=Cc1cc(c(cc1)I)O
• Canonical SMILES: O=Cc1ccc(c(c1)O)I
• InChI: InChI=1S/C7H5IO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
• InChIKey: IHLOHISMHMTTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-iodobenzaldehyde
• IUPAC Traditional name: 3-hydroxy-4-iodobenzaldehyde
• Synonyms: 3-Hydroxy-4-iodobenzaldehyde

Database IDs

• CAS Number: 135242-71-6
• MDL Number: MFCD00114697
• PubChem SID: 162044397
• PubChem CID: 2775270

CALCULATED PROPERTIES

• Acid pKa: 7.819141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3090646
• LogD (pH = 7.4): 2.172149
• Log P: 2.3111274
• Molar Refractivity: 47.9854 cm^3
• Polarizability: 18.132864 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%