3-chloro-5-(trifluoromethoxy)aniline

• ChemBase ID: 288001
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: Nc1cc(OC(F)(F)F)cc(Cl)c1
• Canonical SMILES: Nc1cc(cc(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-4-1-5(12)3-6(2-4)13-7(9,10)11/h1-3H,12H2
• InChIKey: LGCOAKFQLUXQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-chloro-5-(trifluoromethoxy)aniline
• Synonyms: 3-Chloro-5-(trifluoromethoxy)aniline; 3-Chloro-5-(trifluoromethoxy)aniline, JRD; 3-氯-5-(三氟甲氧基)苯胺, JRD

Database IDs

• CAS Number: 151276-13-0
• MDL Number: MFCD09832245
• PubChem SID: 180673532
• PubChem CID: 23444988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1790974
• LogD (pH = 7.4): 3.1794713
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.4687605 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%