2-(4-iodophenyl)acetic acid

• ChemBase ID: 13740
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1c(ccc(c1)CC(=O)O)I
• Canonical SMILES: OC(=O)Cc1ccc(cc1)I
• InChI: InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: FJSHTWVDFAUNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)acetic acid
• IUPAC Traditional name: P-iodophenylacetic acid
• Synonyms: 4-Iodophenylacetic acid; 2-(4-Iodophenyl)acetic acid; 4-Iodophenylacetic acid; 4-碘苯乙酸

Database IDs

• CAS Number: 1798-06-7
• EC Number: 000-000-0
• MDL Number: MFCD00082985
• Beilstein Number: 1940558
• PubChem SID: 160977047
• PubChem CID: 137214

CALCULATED PROPERTIES

• Acid pKa: 3.2242656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28547078
• LogD (pH = 7.4): -0.9011367
• Log P: 2.5399387
• Molar Refractivity: 50.7281 cm^3
• Polarizability: 19.784233 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 136-140°C

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%