4-iodo-2-(trifluoromethyl)aniline

• ChemBase ID: 61667
• Molecular Formular: C7H5F3IN
• Molecular Mass: 287.0209796
• Monoisotopic Mass: 286.94188183
• SMILES: C(c1c(ccc(c1)I)N)(F)(F)F
• Canonical SMILES: Ic1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H5F3IN/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H,12H2
• InChIKey: MAJKZNONEQIIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-iodo-2-(trifluoromethyl)aniline
• Synonyms: 4-Iodo-2-(trifluoromethyl)aniline; 2-Amino-5-iodobenzotrifluoride 98%; 2-Amino-5-iodobenzotrifluoride

Database IDs

• CAS Number: 97760-97-9
• MDL Number: MFCD04972657
• PubChem SID: 162027408
• PubChem CID: 3289432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9510093
• LogD (pH = 7.4): 2.9511116
• Log P: 2.9511127
• Molar Refractivity: 50.0946 cm^3
• Polarizability: 18.226551 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%