3-methoxy-5-(trifluoromethyl)aniline

• ChemBase ID: 94490
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1cc(cc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(N)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-13-7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
• InChIKey: VTFGJEYZCUWSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-methoxy-5-(trifluoromethyl)aniline
• Synonyms: 3-Methoxy-5-(trifluoromethyl)aniline; 5-Methoxy-alpha,alpha,alpha-trifluoro-m-toluidine; 5-(Trifluoromethyl)-m-anisidine; 3-Amino-5-methoxybenzotrifluoride 97%; 5-Methoxy-α,α,α-trifluoro-m-toluidine; 3-Methoxy-5-(trifluoromethyl)aniline; 5-甲氧基-α,α,α-三氟间甲苯胺; 3-甲氧基-5-三氟甲基苯胺

Database IDs

• CAS Number: 349-55-3
• EC Number: 206-487-8
• MDL Number: MFCD00000393
• PubChem SID: 162081144; 24851810
• PubChem CID: 605671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.863534
• LogD (pH = 7.4): 1.8644849
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.224157 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52 °C(lit.); 50-52°C
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3OC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 196932

Packaging
1, 5 g in glass bottle