methyl 3-hydroxy-4-iodobenzoate

• ChemBase ID: 45231
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: C(=O)(c1cc(c(cc1)I)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)I
• InChI: InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
• InChIKey: LXCQVWRESZDFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-iodobenzoate
• IUPAC Traditional name: methyl 3-hydroxy-4-iodobenzoate
• Synonyms: Methyl 3-hydroxy-4-iodobenzenecarboxylate; Methyl 3-hydroxy-4-iodobenzoate

Database IDs

• CAS Number: 157942-12-6
• MDL Number: MFCD06203960
• PubChem SID: 162049994
• PubChem CID: 10378812

CALCULATED PROPERTIES

• Acid pKa: 8.017277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.600794
• LogD (pH = 7.4): 2.5089898
• Log P: 2.602102
• Molar Refractivity: 53.4267 cm^3
• Polarizability: 20.70382 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 53-54°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 92%