2-methoxy-5-(trifluoromethyl)aniline

• ChemBase ID: 6946
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1(ccc(cc1N)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: RKUSRLUGUVDNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-methoxybenzotrifluoride; 3-Amino-4-methoxybenzotrifluoride; 5-Trifluoromethyl-o-anisidine; 2-methoxy-5-(trifluoromethyl)aniline; 6-Methoxy-α,α,α-trifluoro-m-toluidine; 2-Methoxy-5-(trifluoromethyl)aniline; 3-氨基-4-甲氧基三氟甲苯; 6-甲氧基-α,α,α-三氟间甲苯胺; 2-甲氧基-5-三氟甲基苯胺

Database IDs

• CAS Number: 349-65-5
• EC Number: 000-000-0
• MDL Number: MFCD00042486
• Beilstein Number: 2835713
• PubChem SID: 24860398; 160970253
• PubChem CID: 600637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8621371
• LogD (pH = 7.4): 1.8644673
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.224917 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C; 58-59°C; 58-60 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3OC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 336599

Packaging
5 g in glass bottle