4-hydroxy-3-iodo-5-methoxybenzaldehyde

• ChemBase ID: 89421
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: O=Cc1cc(c(c(c1)I)O)OC
• Canonical SMILES: COc1cc(C=O)cc(c1O)I
• InChI: InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
• InChIKey: FBBCSYADXYILEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-iodo-5-methoxybenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-iodo-5-methoxybenzaldehyde
• Synonyms: 5-Iodovanillin; 4-hydroxy-3-iodo-5-methoxybenzaldehyde; 5-IODOVANILLIN; 5-Iodovanillin 97%; 4-Hydroxy-3-iodo-5-methoxybenzaldehyde; 5-碘香兰素

Database IDs

• CAS Number: 5438-36-8
• EC Number: 226-617-7
• MDL Number: MFCD00006941
• Beilstein Number: 2049762
• PubChem SID: 162076301; 24847905
• PubChem CID: 79499

CALCULATED PROPERTIES

• Acid pKa: 6.762868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1305685
• LogD (pH = 7.4): 1.4415966
• Log P: 2.153456
• Molar Refractivity: 54.4486 cm^3
• Polarizability: 20.698889 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C; 181-184°C; 183-185 °C(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H2(OCH3)(OH)CHO

DETAILS

MP Biomedicals - 05213949

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129488

Packaging
25 g in glass bottle