4-phenoxy-3-(trifluoromethyl)aniline

• ChemBase ID: 20194
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: c1(C(F)(F)F)c(Oc2ccccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1ccccc1
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-8-9(17)6-7-12(11)18-10-4-2-1-3-5-10/h1-8H,17H2
• InChIKey: GLVOXGPMYXJKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-phenoxy-3-(trifluoromethyl)aniline
• Synonyms: 4-Phenoxy-3-(trifluoromethyl)phenylamine; 4-Phenoxy-3-(trifluoromethyl)aniline; 5-Amino-2-(phenoxy)benzotrifluoride 98%

Database IDs

• CAS Number: 267416-81-9
• MDL Number: MFCD04972663
• PubChem SID: 160983501
• PubChem CID: 18616797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5186853
• LogD (pH = 7.4): 3.5224078
• Log P: 3.5224555
• Molar Refractivity: 62.9729 cm^3
• Polarizability: 22.83877 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.57°C

Safety Information

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