4-iodo-2-(trifluoromethoxy)aniline

• ChemBase ID: 18424
• Molecular Formular: C7H5F3INO
• Molecular Mass: 303.0203796
• Monoisotopic Mass: 302.93679645
• SMILES: Nc1c(cc(cc1)I)OC(F)(F)F
• Canonical SMILES: FC(Oc1cc(I)ccc1N)(F)F
• InChI: InChI=1S/C7H5F3INO/c8-7(9,10)13-6-3-4(11)1-2-5(6)12/h1-3H,12H2
• InChIKey: CRHUIDOGQZJYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: 4-iodo-2-(trifluoromethoxy)aniline
• Synonyms: 4-Iodo-2-(trifluoromethoxy)aniline; 4-Iodo-2-trifluoromethoxyaniline

Database IDs

• CAS Number: 874814-75-2
• MDL Number: MFCD06408814
• PubChem SID: 160981731
• PubChem CID: 2761398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5029812
• LogD (pH = 7.4): 3.5043583
• Log P: 3.504376
• Molar Refractivity: 47.1912 cm^3
• Polarizability: 19.045406 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45 °C

Safety Information

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

Product Information

• Purity: >95%; 98%