methyl 5-iodo-2-methoxy-4-methylbenzoate

• ChemBase ID: 290188
• Molecular Formular: C10H11IO3
• Molecular Mass: 306.09701
• Monoisotopic Mass: 305.97529221
• SMILES: O=C(OC)c1cc(I)c(C)cc1OC
• Canonical SMILES: COC(=O)c1cc(I)c(cc1OC)C
• InChI: InChI=1S/C10H11IO3/c1-6-4-9(13-2)7(5-8(6)11)10(12)14-3/h4-5H,1-3H3
• InChIKey: NPCVNRLZZVVKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-2-methoxy-4-methylbenzoate
• IUPAC Traditional name: methyl 5-iodo-2-methoxy-4-methylbenzoate
• Synonyms: Methyl 5-iodo-2-methoxy-4-methylbenzoate

Database IDs

• CAS Number: 914225-32-4
• PubChem SID: 180675719
• PubChem CID: 29934724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2614174
• LogD (pH = 7.4): 3.2614174
• Log P: 3.2614174
• Molar Refractivity: 62.9502 cm^3
• Polarizability: 24.284773 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%