2-(4-iodophenoxy)acetic acid

• ChemBase ID: 148157
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: c1cc(ccc1OCC(=O)O)I
• Canonical SMILES: OC(=O)COc1ccc(cc1)I
• InChI: InChI=1S/C8H7IO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: RKORKXFKXYYHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenoxy)acetic acid
• IUPAC Traditional name: P-iodophenoxyacetic acid
• Synonyms: 4-Iodophenoxyacetic acid; 2-(4-iodophenoxy)acetic acid; 4-碘苯氧基乙酸

Database IDs

• CAS Number: 1878-94-0
• EC Number: 217-531-0
• MDL Number: MFCD00014359
• Beilstein Number: 2259999
• PubChem SID: 162242334; 24873787
• PubChem CID: 74658

CALCULATED PROPERTIES

• Acid pKa: 2.650737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54500926
• LogD (pH = 7.4): -1.2815506
• Log P: 2.2225022
• Molar Refractivity: 51.9683 cm^3
• Polarizability: 20.560076 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C(lit.); 156 - 158°C; 156-158°C
• Hydrophobicity(logP): 2.613

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: IC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 514993

Packaging
5 g in glass bottle