4-chloro-2-(trifluoromethoxy)aniline

• ChemBase ID: 41524
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: c1c(cc(c(c1)N)OC(F)(F)F)Cl
• Canonical SMILES: FC(Oc1cc(Cl)ccc1N)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2
• InChIKey: UCFTYLMKCJPWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: 4-chloro-2-(trifluoromethoxy)aniline
• Synonyms: 4-Chloro-2-(trifluoromethoxy)phenylamine; 2-Amino-5-chloro-alpha,alpha,alpha-trifluoroanisole; 2-Amino-5-chlorophenyl trifluoromethyl ether; 4-Chloro-2-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 175205-77-3
• MDL Number: MFCD00153102
• PubChem SID: 162046287
• PubChem CID: 2781526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1788344
• LogD (pH = 7.4): 3.1794682
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.459044 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 82°C/15mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%; 97%