4,5-difluoro-2-iodobenzoic acid

• ChemBase ID: 99320
• Molecular Formular: C7H3F2IO2
• Molecular Mass: 283.9987964
• Monoisotopic Mass: 283.91458378
• SMILES: O=C(c1c(cc(c(c1)F)F)I)O
• Canonical SMILES: OC(=O)c1cc(F)c(cc1I)F
• InChI: InChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
• InChIKey: NHXDCVFTXJVUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130137-05-2
• MDL Number: MFCD02684316
• PubChem SID: 162085594
• PubChem CID: 14997472

CALCULATED PROPERTIES

• Acid pKa: 3.1533227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52416235
• LogD (pH = 7.4): -0.60812116
• Log P: 2.8451772
• Molar Refractivity: 47.1095 cm^3
• Polarizability: 17.838268 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.658

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%