2-(3-iodophenyl)acetic acid

• ChemBase ID: 10622
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1cc(cc(c1)CC(=O)O)I
• Canonical SMILES: OC(=O)Cc1cccc(c1)I
• InChI: InChI=1S/C8H7IO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: MRSWWBAFGGGWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodophenyl)acetic acid
• IUPAC Traditional name: M-iodophenylacetic acid
• Synonyms: m-IODOPHENYLACETIC ACID; 3-Iodophenylacetic acid; 3-Iodophenylacetic acid; 2-(3-iodophenyl)acetic acid; 3-碘苯乙酸

Database IDs

• CAS Number: 1878-69-9
• EC Number: 000-000-0
• MDL Number: MFCD00046548
• Beilstein Number: 2501867
• PubChem SID: 24881151; 160973929
• PubChem CID: 3870220

CALCULATED PROPERTIES

• Acid pKa: 3.2003949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2630165
• LogD (pH = 7.4): -0.9054349
• Log P: 2.5399387
• Molar Refractivity: 50.7281 cm^3
• Polarizability: 19.78427 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C; 127-131 °C(lit.); 128°C; 128-132°C; 128-132°C; 129-131°C
• Hydrophobicity(logP): 2.537

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: IC6H4CH2CO2H

DETAILS

Sigma Aldrich - 587001

Packaging
1, 5 g in glass bottle