5-iodo-2,3-dimethylbenzoic acid

• ChemBase ID: 239458
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: c1(c(c(cc(c1)I)C)C)C(=O)O
• Canonical SMILES: Ic1cc(C)c(c(c1)C(=O)O)C
• InChI: InChI=1S/C9H9IO2/c1-5-3-7(10)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: TXXAODHCMYLXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dimethylbenzoic acid
• IUPAC Traditional name: 5-iodo-2,3-dimethylbenzoic acid
• Synonyms: 5-iodo-2,3-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD17276447
• PubChem SID: 164295368
• PubChem CID: 63020534

CALCULATED PROPERTIES

• Acid pKa: 3.8214016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9050881
• LogD (pH = 7.4): 0.33419275
• Log P: 3.586616
• Molar Refractivity: 56.7591 cm^3
• Polarizability: 21.422758 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.754

Product Information

• Purity: 95%