2-hydroxy-5-iodo-3-methoxybenzaldehyde

• ChemBase ID: 295963
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: COc1cc(cc(c1O)C=O)I
• Canonical SMILES: COc1cc(I)cc(c1O)C=O
• InChI: InChI=1S/C8H7IO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
• InChIKey: KVQIQUILJIOMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-iodo-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-iodo-3-methoxybenzaldehyde
• Synonyms: 5-Iodo-o-vanillin; 2-Hydroxy-5-iodo-3-methoxybenzaldehyde; 2-羟基-5-碘-3-甲氧基苯甲醛

Database IDs

• CAS Number: 7359-14-0
• MDL Number: MFCD00016594
• PubChem SID: 180681494
• PubChem CID: 7020611

CALCULATED PROPERTIES

• Acid pKa: 8.502231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8030276
• LogD (pH = 7.4): 2.7707033
• Log P: 2.803456
• Molar Refractivity: 54.4486 cm^3
• Polarizability: 20.690634 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%