2-chloro-6-iodoaniline

• ChemBase ID: 41896
• Molecular Formular: C6H5ClIN
• Molecular Mass: 253.46807
• Monoisotopic Mass: 252.91552485
• SMILES: c1(c(Cl)cccc1I)N
• Canonical SMILES: Nc1c(Cl)cccc1I
• InChI: InChI=1S/C6H5ClIN/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
• InChIKey: UTFIHWOTCWJTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-iodoaniline
• IUPAC Traditional name: 2-chloro-6-iodoaniline
• Synonyms: 2-Chloro-6-iodoaniline; 2-Chloro-6-iodoaniline 98+%

Database IDs

• CAS Number: 84483-28-3
• MDL Number: MFCD08443948
• PubChem SID: 162046659
• PubChem CID: 13218925

CALCULATED PROPERTIES

• Acid pKa: 18.777042
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.677224
• LogD (pH = 7.4): 2.6773078
• Log P: 2.677309
• Molar Refractivity: 48.9257 cm^3
• Polarizability: 18.62 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C; 66 - 67 °C; 66-67°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%