2,5-diiodobenzoic acid

• ChemBase ID: 8860
• Molecular Formular: C7H4I2O2
• Molecular Mass: 373.9144
• Monoisotopic Mass: 373.83007537
• SMILES: c1c(ccc(c1C(=O)O)I)I
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)I
• InChI: InChI=1S/C7H4I2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: NSKPFWAAYDFCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diiodobenzoic acid
• IUPAC Traditional name: 2,5-diiodobenzoic acid
• Synonyms: 2,5-Diiodobenzoic acid; 2,5-Diiodobenzoic acid 98%; 2,5-Diiodobenzoic acid; 2,5-二碘苯甲酸

Database IDs

• CAS Number: 14192-12-2
• MDL Number: MFCD00045801
• PubChem SID: 160972167; 24846787
• PubChem CID: 26549

CALCULATED PROPERTIES

• Acid pKa: 3.1666937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1802013
• LogD (pH = 7.4): 0.037598286
• Log P: 3.4887178
• Molar Refractivity: 60.0392 cm^3
• Polarizability: 23.52129 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C (dec); 183-187 °C(lit.)
• Hydrophobicity(logP): 3.553

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: DG8596300
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: I2C6H3CO2H

DETAILS

MP Biomedicals - 05201027

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107905

Packaging
1, 5 g in glass bottle