methyl 5-cyano-2-hydroxy-3-iodobenzoate

• ChemBase ID: 113022
• Molecular Formular: C9H6INO3
• Molecular Mass: 303.05331
• Monoisotopic Mass: 302.93924106
• SMILES: c1(c(c(cc(C#N)c1)I)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C#N)cc(c1O)I
• InChI: InChI=1S/C9H6INO3/c1-14-9(13)6-2-5(4-11)3-7(10)8(6)12/h2-3,12H,1H3
• InChIKey: FGMFBRLHPGSMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-2-hydroxy-3-iodobenzoate
• IUPAC Traditional name: methyl 5-cyano-2-hydroxy-3-iodobenzoate
• Synonyms: methyl 5-cyano-2-hydroxy-3-iodobenzoate

Database IDs

• PubChem SID: 162106822
• PubChem CID: 57657466

CALCULATED PROPERTIES

• Acid pKa: 6.990839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0945268
• LogD (pH = 7.4): 2.5665407
• Log P: 3.1081982
• Molar Refractivity: 59.1483 cm^3
• Polarizability: 22.578615 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185 °C

Product Information

• Purity: >95%