(3-iodo-4-methoxyphenyl)methanol

• ChemBase ID: 142740
• Molecular Formular: C8H9IO2
• Molecular Mass: 264.06033
• Monoisotopic Mass: 263.96472753
• SMILES: COc1ccc(cc1I)CO
• Canonical SMILES: OCc1ccc(c(c1)I)OC
• InChI: InChI=1S/C8H9IO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3
• InChIKey: KZPCWHSKIBZFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-iodo-4-methoxyphenyl)methanol
• IUPAC Traditional name: (3-iodo-4-methoxyphenyl)methanol
• Synonyms: 3-Iodo-4-methoxybenzyl alcohol; 3-碘-4-甲氧基苄醇

Database IDs

• CAS Number: 53279-82-6
• MDL Number: MFCD04210160
• PubChem SID: 24884417; 162236966
• PubChem CID: 893543

CALCULATED PROPERTIES

• Acid pKa: 14.939772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9771693
• LogD (pH = 7.4): 1.9771693
• Log P: 1.9771693
• Molar Refractivity: 52.6996 cm^3
• Polarizability: 20.528149 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H413
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: H3COC6H3(I)CH2OH

DETAILS

Sigma Aldrich - 659339

Packaging
1, 10 g in glass bottle