4-methoxy-2-(trifluoromethyl)aniline

• ChemBase ID: 61669
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: C(c1c(ccc(c1)OC)N)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H8F3NO/c1-13-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: BTRQZDUCUGJMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-methoxy-2-(trifluoromethyl)aniline
• Synonyms: 4-Amino-3-(trifluoromethyl)anisole; 4-Methoxy-2-(trifluoromethyl)aniline; 2-Amino-5-methoxybenzotrifluoride 98%; 4-methoxy-2-(trifluoromethyl)aniline; 2-Amino-5-methoxybenzotrifluoride; 4-Methoxy-2-(trifluoromethyl)aniline; 2-Amino-5-methoxybenzotrifluoride; 4-甲氧基-2-(三氟甲基)苯胺aniline, JRD

Database IDs

• CAS Number: 53903-49-4
• MDL Number: MFCD04972660
• PubChem SID: 162027410
• PubChem CID: 22601721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.86324
• LogD (pH = 7.4): 1.8644812
• Log P: 1.8644971
• Molar Refractivity: 43.1953 cm^3
• Polarizability: 15.223911 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4957
• Hydrophobicity(logP): 2.34

Safety Information

• Storage Warning: Irritant; TOXIC
• 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
• TSCA Listed: false; 否
• 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: 95%; 97%; 98%