2-iodo-N-methylaniline hydrochloride

• ChemBase ID: 263706
• Molecular Formular: C7H9ClIN
• Molecular Mass: 269.51053
• Monoisotopic Mass: 268.94682497
• SMILES: c1(c(I)cccc1)NC.Cl
• Canonical SMILES: CNc1ccccc1I.Cl
• InChI: InChI=1S/C7H8IN.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5,9H,1H3;1H
• InChIKey: DMERCMYELYTXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-methylaniline hydrochloride
• IUPAC Traditional name: 2-iodo-N-methylaniline hydrochloride
• Synonyms: 2-iodo-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD13196157
• PubChem SID: 164319616
• PubChem CID: 45792406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3658695
• LogD (pH = 7.4): 2.3748527
• Log P: 2.3749685
• Molar Refractivity: 49.6143 cm^3
• Polarizability: 18.43145 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%