methyl 2-hydroxy-5-iodobenzoate

• ChemBase ID: 44210
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: c1(C(=O)OC)c(ccc(c1)I)O
• Canonical SMILES: COC(=O)c1cc(I)ccc1O
• InChI: InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
• InChIKey: NRSWJTRJHPRZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-iodobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-iodobenzoate
• Synonyms: Methyl 2-hydroxy-5-iodobenzenecarboxylate; Methyl 5-iodosalicylate; Methyl 2-hydroxy-5-iodobenzoate; 5-Iodosalicylic acid methyl ester; Methyl 2-hydroxy-5-iodobenzoate; Methyl 5-iodosalicylate; 5-碘水杨酸甲酯

Database IDs

• CAS Number: 4068-75-1
• MDL Number: MFCD00016462
• PubChem SID: 162048973
• PubChem CID: 248910

CALCULATED PROPERTIES

• Acid pKa: 9.290914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2520323
• LogD (pH = 7.4): 3.2465985
• Log P: 3.252102
• Molar Refractivity: 53.4267 cm^3
• Polarizability: 20.695507 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 99%