4-iodo-2,5-dimethylaniline

• ChemBase ID: 144167
• Molecular Formular: C8H10IN
• Molecular Mass: 247.07617
• Monoisotopic Mass: 246.98579733
• SMILES: Cc1cc(c(cc1I)C)N
• Canonical SMILES: Cc1cc(I)c(cc1N)C
• InChI: InChI=1S/C8H10IN/c1-5-4-8(10)6(2)3-7(5)9/h3-4H,10H2,1-2H3
• InChIKey: JIJNBUOAWDGTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,5-dimethylaniline
• IUPAC Traditional name: 4-iodo-2,5-dimethylaniline
• Synonyms: (4-Iodo-2,5-dimethylphenyl)amine

Database IDs

• CAS Number: 117832-13-0
• MDL Number: MFCD04138433
• PubChem SID: 162238384
• PubChem CID: 4770984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0873272
• LogD (pH = 7.4): 3.0999439
• Log P: 3.1001072
• Molar Refractivity: 54.2033 cm^3
• Polarizability: 20.0953 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10IN

DETAILS

Sigma Aldrich - CBR00444

Other Notes
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Legal Information
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