4-chloro-2-iodo-5-(trifluoromethyl)aniline

• ChemBase ID: 45040
• Molecular Formular: C7H4ClF3IN
• Molecular Mass: 321.4660396
• Monoisotopic Mass: 320.90290947
• SMILES: c1(C(F)(F)F)c(cc(c(c1)N)I)Cl
• Canonical SMILES: Clc1cc(I)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4ClF3IN/c8-4-2-5(12)6(13)1-3(4)7(9,10)11/h1-2H,13H2
• InChIKey: UIAJGKPIEJXINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodo-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-2-iodo-5-(trifluoromethyl)aniline
• Synonyms: 4-Chloro-2-iodo-5-(trifluoromethyl)aniline; 4-Chloro-2-iodo-5-(trifluoromethyl)aniline; 5-Amino-2-chloro-4-iodobenzotrifluoride

Database IDs

• CAS Number: 852569-36-9
• MDL Number: MFCD12827773
• PubChem SID: 162049803
• PubChem CID: 45588295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5550802
• LogD (pH = 7.4): 3.5551565
• Log P: 3.5551574
• Molar Refractivity: 54.8994 cm^3
• Polarizability: 20.2537 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/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%