3-iodo-4-methoxyaniline

• ChemBase ID: 16231
• Molecular Formular: C7H8INO
• Molecular Mass: 249.04899
• Monoisotopic Mass: 248.96506188
• SMILES: c1c(c(cc(c1)N)I)OC
• Canonical SMILES: COc1ccc(cc1I)N
• InChI: InChI=1S/C7H8INO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: UHPNLGCUIGEZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxyaniline
• IUPAC Traditional name: 3-iodo-4-methoxyaniline
• Synonyms: 3-Iodo-4-methoxyaniline; 4-Amino-2-iodoanisole; 3-Iodo-p-anisidine

Database IDs

• CAS Number: 74587-12-5
• MDL Number: MFCD06656566
• PubChem SID: 160979538
• PubChem CID: 22054596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8873143
• LogD (pH = 7.4): 1.9152253
• Log P: 1.915593
• Molar Refractivity: 50.5841 cm^3
• Polarizability: 19.196215 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 98%