4-chloro-3-(trifluoromethoxy)aniline

• ChemBase ID: 294577
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: Nc1cc(OC(F)(F)F)c(Cl)cc1
• Canonical SMILES: FC(Oc1cc(N)ccc1Cl)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2
• InChIKey: RWTSQATWCKAOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethoxy)aniline
• IUPAC Traditional name: 4-chloro-3-(trifluoromethoxy)aniline
• Synonyms: 4-Chloro-3-(trifluoromethoxy)aniline; 4-Chloro-3-(trifluoromethoxy)aniline; 4-氯-3-(三氟甲氧基)苯胺, JRD

Database IDs

• CAS Number: 97608-50-9
• MDL Number: MFCD09832255
• PubChem SID: 180680108
• PubChem CID: 13405086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1788883
• LogD (pH = 7.4): 3.1794686
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.475172 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4945

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: 9-26-28-36/37-60
• 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: 95+%; 97%