4-methoxy-3-(trifluoromethyl)aniline

• ChemBase ID: 6680
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1c(c(cc(c1)N)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C8H8F3NO/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: CQJCPOVTPNWVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)aniline
• Synonyms: 4-Methoxy-3-(trifluoromethyl)aniline; 4-Methoxy-3-(trifluoromethyl)aniline; 3-(Trifluoromethyl)-p-anisidine; 5-Amino-2-methoxybenzotrifluoride

Database IDs

• CAS Number: 393-15-7
• MDL Number: MFCD00043460
• PubChem SID: 160969987
• PubChem CID: 600705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8506168
• LogD (pH = 7.4): 1.8643196
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.223783 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C
• Boiling Point: 112°C/18mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 98%