2,4-difluoro-5-iodobenzoic acid

• ChemBase ID: 71364
• Molecular Formular: C7H3F2IO2
• Molecular Mass: 283.9987964
• Monoisotopic Mass: 283.91458378
• SMILES: C(=O)(c1c(cc(c(c1)I)F)F)O
• Canonical SMILES: OC(=O)c1cc(I)c(cc1F)F
• InChI: InChI=1S/C7H3F2IO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: OSBABFNFGBPWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-iodobenzoic acid
• IUPAC Traditional name: 2,4-difluoro-5-iodobenzoic acid
• Synonyms: 2,4-Difluoro-5-iodobenzoic acid

Database IDs

• CAS Number: 161531-51-7
• MDL Number: MFCD11226506
• PubChem SID: 162036954
• PubChem CID: 11129795

CALCULATED PROPERTIES

• Acid pKa: 3.3267007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68769
• LogD (pH = 7.4): -0.5751302
• Log P: 2.8451772
• Molar Refractivity: 47.1095 cm^3
• Polarizability: 17.84728 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-152°C; 163 - 165°C
• Hydrophobicity(logP): 3.078

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT

Product Information

• Purity: 95%