2-iodo-5-methoxyaniline

• ChemBase ID: 65095
• Molecular Formular: C7H8INO
• Molecular Mass: 249.04899
• Monoisotopic Mass: 248.96506188
• SMILES: c1c(c(cc(c1)OC)N)I
• Canonical SMILES: COc1ccc(c(c1)N)I
• InChI: InChI=1S/C7H8INO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: CYDBBGSUZRDOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methoxyaniline
• IUPAC Traditional name: 2-iodo-5-methoxyaniline
• Synonyms: 2-Iodo-5-methoxyaniline

Database IDs

• CAS Number: 153898-63-6
• MDL Number: MFCD08458361
• PubChem SID: 162030834
• PubChem CID: 11139508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9146734
• LogD (pH = 7.4): 1.9155815
• Log P: 1.915593
• Molar Refractivity: 50.5841 cm^3
• Polarizability: 19.193073 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%