4-chloro-2-iodo-6-methylaniline

• ChemBase ID: 51503
• Molecular Formular: C7H7ClIN
• Molecular Mass: 267.49465
• Monoisotopic Mass: 266.93117491
• SMILES: c1(c(c(cc(c1)Cl)C)N)I
• Canonical SMILES: Clc1cc(C)c(c(c1)I)N
• InChI: InChI=1S/C7H7ClIN/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3
• InChIKey: APOYOBUFTZPTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodo-6-methylaniline
• IUPAC Traditional name: 4-chloro-2-iodo-6-methylaniline
• Synonyms: 2-Amino-5-chloro-3-iodotoluene; 4-Chloro-2-iodo-6-methylaniline 95+%; 4-Chloro-2-iodo-6-methylaniline

Database IDs

• CAS Number: 69705-29-9
• MDL Number: MFCD16622764
• PubChem SID: 162056266
• PubChem CID: 15422784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1904073
• LogD (pH = 7.4): 3.1907263
• Log P: 3.1907303
• Molar Refractivity: 53.9669 cm^3
• Polarizability: 20.33362 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%