2-hydroxy-3,5-diiodobenzaldehyde

• ChemBase ID: 92292
• Molecular Formular: C7H4I2O2
• Molecular Mass: 373.9144
• Monoisotopic Mass: 373.83007537
• SMILES: O=Cc1c(c(cc(c1)I)I)O
• Canonical SMILES: O=Cc1cc(I)cc(c1O)I
• InChI: InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
• InChIKey: MYWSBJKVOUZCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-diiodobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3,5-diiodobenzaldehyde
• Synonyms: 3,5-Diiodosalicylaldehyde; 3,5-Diiodo-2-hydroxybenzaldehyde; 2-Hydroxy-3,5-diiodobenzaldehyde; 3,5-Diiodosalicylaldehyde; 2,4-Diiodo-6-formylphenol; 3,5-Diiodo-2-hydroxybenzaldehyde; 3,5-二碘邻羟基苯醛; 3,5-二碘水杨醛

Database IDs

• CAS Number: 2631-77-8
• EC Number: 220-117-2
• MDL Number: MFCD00003321
• Beilstein Number: 1102552
• PubChem SID: 24857104; 162078990
• PubChem CID: 75829

CALCULATED PROPERTIES

• Acid pKa: 6.8811116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8725288
• LogD (pH = 7.4): 3.2680538
• Log P: 3.8900719
• Molar Refractivity: 61.3479 cm^3
• Polarizability: 23.673666 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C; 106-110°C; 109-110 °C(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Linear Formula: I2C6H2-2-(OH)CHO

DETAILS

Sigma Aldrich - 283444

Packaging
5 g in glass bottle