2-hydroxy-5-iodobenzaldehyde

• ChemBase ID: 59379
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: c1(ccc(c(c1)C=O)O)I
• Canonical SMILES: O=Cc1cc(I)ccc1O
• InChI: InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
• InChIKey: PDFVIWFKGYODKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-iodobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-iodobenzaldehyde
• Synonyms: 5-Iodosalicylaldehyde; 2-Hydroxy-5-iodobenzaldehyde

Database IDs

• CAS Number: 1761-62-2
• MDL Number: MFCD00723501
• PubChem SID: 162064142; 24874402
• PubChem CID: 252612

CALCULATED PROPERTIES

• Acid pKa: 7.9735036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9596806
• LogD (pH = 7.4): 2.8591995
• Log P: 2.9611273
• Molar Refractivity: 47.9854 cm^3
• Polarizability: 18.124277 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: lC6H3(OH)CHO

DETAILS

Sigma Aldrich - 524328

Packaging
1 g in glass bottle