(2,3,5-triiodophenyl)methanol

• ChemBase ID: 147556
• Molecular Formular: C7H5I3O
• Molecular Mass: 485.82741
• Monoisotopic Mass: 485.74745878
• SMILES: c1c(cc(c(c1CO)I)I)I
• Canonical SMILES: OCc1cc(I)cc(c1I)I
• InChI: InChI=1S/C7H5I3O/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3H2
• InChIKey: KFZNKUWVRXKLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5-triiodophenyl)methanol
• IUPAC Traditional name: (2,3,5-triiodophenyl)methanol
• Synonyms: 2,3,5-Triiodobenzyl alcohol; 2,3,5-三碘苯甲基醇

Database IDs

• CAS Number: 31075-53-3
• MDL Number: MFCD02093790
• PubChem SID: 162241744; 24874586
• PubChem CID: 3495743

CALCULATED PROPERTIES

• Acid pKa: 14.633931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9927294
• LogD (pH = 7.4): 3.9927294
• Log P: 3.9927294
• Molar Refractivity: 72.9614 cm^3
• Polarizability: 29.052528 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: I3C6H2CH2OH

DETAILS

Sigma Aldrich - 526908

Packaging
5 g in glass bottle