4-iodobenzoic acid

• ChemBase ID: 11733
• Molecular Formular: C7H5IO2
• Molecular Mass: 248.01787
• Monoisotopic Mass: 247.9334274
• SMILES: c1c(ccc(c1)C(=O)O)I
• Canonical SMILES: OC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: GHICCUXQJBDNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzoic acid
• IUPAC Traditional name: 4-iodobenzoic acid
• Synonyms: 4-Iodobenzoic acid; 4-Iodobenzoic acid 98%; 4-Iodobenzoic acid; p-IODOBENZOIC ACID; 4-碘苯甲酸; 对碘苯甲酸

Database IDs

• CAS Number: 619-58-9
• EC Number: 210-603-2
• MDL Number: MFCD00002533
• Beilstein Number: 1860232
• PubChem SID: 160975040; 24852407; 24880560
• PubChem CID: 12085

CALCULATED PROPERTIES

• Acid pKa: 4.045088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0935287
• LogD (pH = 7.4): -0.572867
• Log P: 2.5597732
• Molar Refractivity: 46.6767 cm^3
• Polarizability: 17.970661 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-273 °C; 270-273 °C(lit.); 270-273°C; ca 265°C (dec); ca 265°C dec.
• Density: 2.18

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive; Light Sensitive
• RTECS: DH2976000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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: ≥97.0% (HPLC); 97%; 98%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: IC6H4CO2H

DETAILS

MP Biomedicals - 05213202

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 206547

Packaging
5, 25 g in glass bottle