4-fluoro-2-iodobenzoic acid

• ChemBase ID: 94984
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: Ic1c(ccc(c1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)I)C(=O)O
• InChI: InChI=1S/C7H4FIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: DUKFTVLJAXWGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-iodobenzoic acid
• IUPAC Traditional name: 4-fluoro-2-iodobenzoic acid
• Synonyms: 4-Fluoro-2-iodobenzoic acid 99%; 4-Fluoro-2-iodobenzoic acid; 4-Fluoro-2-iodobenzoic acid; 4-氟-2-碘苯甲酸

Database IDs

• CAS Number: 56096-89-0
• MDL Number: MFCD04108278
• PubChem SID: 162081635
• PubChem CID: 12520164

CALCULATED PROPERTIES

• Acid pKa: 3.448356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6612098
• LogD (pH = 7.4): -0.6877008
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.886415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-147°C; 143-147 °C; 144 - 146°C
• Hydrophobicity(logP): 2.548

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H4FIO2

DETAILS

Sigma Aldrich - 678910

Packaging
1 g in glass bottle