2-iodo-5-(trifluoromethyl)aniline

• ChemBase ID: 94585
• Molecular Formular: C7H5F3IN
• Molecular Mass: 287.0209796
• Monoisotopic Mass: 286.94188183
• SMILES: FC(c1cc(c(cc1)I)N)(F)F
• Canonical SMILES: Ic1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3IN/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,12H2
• InChIKey: KJTQOUZTJKNWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-iodo-5-(trifluoromethyl)aniline
• Synonyms: 2-Iodo-5-(trifluoromethyl)aniline; 2-Iodo-5-(trifluoromethyl)aniline; 3-Amino-4-iodobenzotrifluoride 98%

Database IDs

• CAS Number: 105202-02-6
• MDL Number: MFCD04972658
• PubChem SID: 162081239
• PubChem CID: 13571938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9508653
• LogD (pH = 7.4): 2.9511096
• Log P: 2.9511127
• Molar Refractivity: 50.0946 cm^3
• Polarizability: 18.23195 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-114°C
• Hydrophobicity(logP): 3.509

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%