2-iodo-4-(trifluoromethyl)aniline

• ChemBase ID: 61668
• Molecular Formular: C7H5F3IN
• Molecular Mass: 287.0209796
• Monoisotopic Mass: 286.94188183
• SMILES: C(c1cc(c(cc1)N)I)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1I)C(F)(F)F
• InChI: InChI=1S/C7H5F3IN/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3H,12H2
• InChIKey: UKKWTZPXYIYONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-iodo-4-(trifluoromethyl)aniline
• Synonyms: 2-Iodo-4-(trifluoromethyl)aniline; 4-Amino-3-iodobenzotrifluoride; 4-Amino-3-iodobenzotrifluoride; 2-Iodo-4-(trifluoromethyl)aniline; 4-氨基-3-碘三氟甲苯

Database IDs

• CAS Number: 163444-17-5
• MDL Number: MFCD02683097
• PubChem SID: 162027409
• PubChem CID: 2783322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9505503
• LogD (pH = 7.4): 2.9511058
• Log P: 2.9511127
• Molar Refractivity: 50.0946 cm^3
• Polarizability: 18.231909 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C; 51-53°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%; 99%