2-fluoro-5-iodobenzoic acid

• ChemBase ID: 18925
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: c1c(ccc(c1C(=O)O)F)I
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H4FIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: QNNJHBNTHVHALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-iodobenzoic acid
• IUPAC Traditional name: 2-fluoro-5-iodobenzoic acid
• Synonyms: 2-Fluoro-5-iodobenzoic acid; 2-Fluoro-5-iodobenzoic acid; 2-氟-5-碘苯甲酸

Database IDs

• CAS Number: 124700-41-0
• MDL Number: MFCD03094517
• PubChem SID: 160982232; 24879270
• PubChem CID: 2778925

CALCULATED PROPERTIES

• Acid pKa: 3.1646469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3920442
• LogD (pH = 7.4): -0.7489814
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.884306 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 162-165°C; 162-168°C; 164-168 °C(lit.); 164-168°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.89

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: 26-36; 26-37
• TSCA Listed: false; 否
• 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: 95%; 97%
• Linear Formula: C6H3FICOOH

DETAILS

Sigma Aldrich - 552437

Packaging
1, 5 g in glass bottle