5-chloro-2-iodo-3-methylaniline

• ChemBase ID: 248743
• Molecular Formular: C7H7ClIN
• Molecular Mass: 267.49465
• Monoisotopic Mass: 266.93117491
• SMILES: c1(c(c(cc(c1)Cl)C)I)N
• Canonical SMILES: Clc1cc(C)c(c(c1)N)I
• InChI: InChI=1S/C7H7ClIN/c1-4-2-5(8)3-6(10)7(4)9/h2-3H,10H2,1H3
• InChIKey: IVEXCHUTNFGLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-iodo-3-methylaniline
• IUPAC Traditional name: 5-chloro-2-iodo-3-methylaniline
• Synonyms: 5-chloro-2-iodo-3-methylaniline

Database IDs

• MDL Number: MFCD12024408
• PubChem SID: 164304653
• PubChem CID: 40151803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1899977
• LogD (pH = 7.4): 3.1907213
• Log P: 3.1907303
• Molar Refractivity: 53.9669 cm^3
• Polarizability: 20.34453 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%