4-iodophenol

• ChemBase ID: 2709
• Molecular Formular: C6H5IO
• Molecular Mass: 220.00777
• Monoisotopic Mass: 219.93851278
• SMILES: Oc1ccc(I)cc1
• Canonical SMILES: Oc1ccc(cc1)I
• InChI: InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: VSMDINRNYYEDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodophenol
• IUPAC Traditional name: 4-iodophenol
• Synonyms: p-IODOPHENOL; 4-Iodophenol; 4-Iodophenol 98%; 4-Iodophenol; 4-碘苯酚

Database IDs

• CAS Number: 540-38-5
• EC Number: 208-745-5
• MDL Number: MFCD00002327
• Beilstein Number: 1904544
• Merck Index: 145036
• PubChem SID: 24881027; 24895917; 46507358; 160966158
• PubChem CID: 10894

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.099911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5985165
• LogD (pH = 7.4): 2.5900943
• Log P: 2.598625
• Molar Refractivity: 41.4014 cm^3
• Polarizability: 16.148533 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -2.35
• Solubility (Water): 9.77e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 91-95°C; 91-95°C; 92-93°C; 92-94 °C; 92-94 °C(lit.)
• Boiling Point: 138 °C/5 mmHg(lit.); 138°C/5mm; 138°C/5mm
• Density: 1.857

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT, LACHRYMATOR; Light Sensitive
• RTECS: SL5600000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: IC6H4OH

DETAILS

MP Biomedicals - 05208509

MP Biomedicals Rare Chemical collection

DrugBank - DB03002

Drug information: experimental

Sigma Aldrich - I10201

Packaging
10, 25 g in glass bottle