2-iodo-4,6-dimethylaniline

• ChemBase ID: 297903
• Molecular Formular: C8H10IN
• Molecular Mass: 247.07617
• Monoisotopic Mass: 246.98579733
• SMILES: Cc1cc(c(c(c1)I)N)C
• Canonical SMILES: Cc1cc(C)c(c(c1)I)N
• InChI: InChI=1S/C8H10IN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3
• InChIKey: ODPOIEACUVQCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4,6-dimethylaniline
• IUPAC Traditional name: 2-iodo-4,6-dimethylaniline
• Synonyms: 2-Iodo-4,6-dimethylaniline; 2-碘-4,6-二甲基苯胺

Database IDs

• CAS Number: 4102-54-9
• MDL Number: MFCD07779005
• PubChem SID: 180683434
• PubChem CID: 14040290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0955439
• LogD (pH = 7.4): 3.1000493
• Log P: 3.1001072
• Molar Refractivity: 54.2033 cm^3
• Polarizability: 20.100176 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-65°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%