3-fluoro-5-iodo-4-methylbenzoic acid

• ChemBase ID: 51512
• Molecular Formular: C8H6FIO2
• Molecular Mass: 280.0349132
• Monoisotopic Mass: 279.93965565
• SMILES: c1(c(cc(C(=O)O)cc1I)F)C
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)I)C
• InChI: InChI=1S/C8H6FIO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
• InChIKey: PODTVAOVOKWNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-iodo-4-methylbenzoic acid
• IUPAC Traditional name: 3-fluoro-5-iodo-4-methylbenzoic acid
• Synonyms: 4-Carboxy-2-fluoro-6-iodotoluene; 3-Fluoro-5-iodo-4-methylbenzoic acid 95+%; 3-Fluoro-5-iodo-4-methylbenzenecarboxylic acid

Database IDs

• CAS Number: 861905-94-4
• MDL Number: MFCD16622791
• PubChem SID: 162056275
• PubChem CID: 44479445

CALCULATED PROPERTIES

• Acid pKa: 3.8682659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5796001
• LogD (pH = 7.4): -0.013800558
• Log P: 3.2158966
• Molar Refractivity: 51.9343 cm^3
• Polarizability: 19.5918 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%