4-iodo-N-methylaniline hydrochloride

• ChemBase ID: 261594
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: c1(NC)ccc(I)cc1.Cl
• Canonical SMILES: CNc1ccc(cc1)I.Cl
• InChI: InChI=1S/C7H8IN.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5,9H,1H3;1H
• InChIKey: AELHUBGUILEBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-methylaniline hydrochloride
• IUPAC Traditional name: 4-iodo-N-methylaniline hydrochloride
• Synonyms: 4-iodo-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD12912932
• PubChem SID: 164317504
• PubChem CID: 45791842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.331146
• LogD (pH = 7.4): 2.3743882
• Log P: 2.3749685
• Molar Refractivity: 49.6143 cm^3
• Polarizability: 18.424557 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%