2-methoxy-3-(trifluoromethyl)aniline

• ChemBase ID: 98291
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: Nc1cccc(c1OC)C(F)(F)F
• Canonical SMILES: COc1c(N)cccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c1-13-7-5(8(9,10)11)3-2-4-6(7)12/h2-4H,12H2,1H3
• InChIKey: QOMZMKOUJOLVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-methoxy-3-(trifluoromethyl)aniline
• Synonyms: 2-Methoxy-3-(trifluoromethyl)aniline; 2-Amino-6-(trifluoromethyl)anisole; 3-(Trifluoromethyl)-o-anisidine; 3-Amino-2-methoxybenzotrifluoride; 3-Amino-2-methoxybenzotrifluoride; 3-Trifluoromethyl-o-anisidine; 2-Methoxy-3-(trifluoromethyl)aniline; 2-甲氧基-3-(三氟甲基)苯胺

Database IDs

• CAS Number: 634187-08-9
• MDL Number: MFCD08532489
• PubChem SID: 162084737
• PubChem CID: 20112025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8615979
• LogD (pH = 7.4): 1.8644605
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.225646 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 97%