3-iodobenzoic acid

• ChemBase ID: 11732
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: c1cc(cc(c1)C(=O)O)I
• Canonical SMILES: Ic1cccc(c1)C(=O)O
• InChI: InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: KVBWBCRPWVKFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzoic acid
• IUPAC Traditional name: 3-iodobenzoic acid
• Synonyms: 3-Iodobenzoic acid; 3-Carboxyiodobenzene; 3-Iodobenzoic acid 98%; 3-Iodobenzoic acid; m-IODOBENZOIC ACID; 间碘苯甲酸; 3-碘苯甲酸

Database IDs

• CAS Number: 618-51-9
• EC Number: 210-555-2
• MDL Number: MFCD00002496
• Beilstein Number: 971088
• PubChem SID: 160975039; 24848360; 24880559
• PubChem CID: 12060

CALCULATED PROPERTIES

• Acid pKa: 3.9432638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9957494
• LogD (pH = 7.4): -0.63092965
• Log P: 2.5597732
• Molar Refractivity: 46.6767 cm^3
• Polarizability: 17.970877 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C(lit.); 186°C; 186-188 °C; 186-188°C; 186-188°C

Safety Information

• Storage Warning: Irritant; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 是
• 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: ≥98.0% (HPLC); 98%; 98+%
• Grade: purum
• Ignition Residue: ≤0.05%
• Linear Formula: IC6H4CO2H

DETAILS

MP Biomedicals - 05207876

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138584

Packaging
10, 50 g in glass bottle