2-fluoro-6-iodobenzoic acid

• ChemBase ID: 7676
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: OC(=O)c1c(F)cccc1I
• Canonical SMILES: OC(=O)c1c(F)cccc1I
• InChI: InChI=1S/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: CYCXAPWOBWWNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-iodobenzoic acid
• IUPAC Traditional name: 2-fluoro-6-iodobenzoic acid
• Synonyms: 2-Fluoro-6-iodobenzoic acid; 2-Fluoro-6-iodobenzoic acid; 2-Fluoro-6-iodobenzoic acid 98%; 2-氟-6-碘苯甲酸

Database IDs

• CAS Number: 111771-08-5
• MDL Number: MFCD00042289
• PubChem SID: 24866900; 160970983
• PubChem CID: 2733302

CALCULATED PROPERTIES

• Acid pKa: 2.5219736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1684911
• LogD (pH = 7.4): -0.80795807
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.88823 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C; 121 - 123°C; 123-126 °C(lit.); 123-126°C
• Hydrophobicity(logP): 2.18

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(I)CO2H

DETAILS

Sigma Aldrich - 429910

Packaging
5 g in glass bottle