5-chloro-2-(trifluoromethoxy)aniline

• ChemBase ID: 101678
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: C(Oc1c(cc(cc1)Cl)N)(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)N)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H,12H2
• InChIKey: KSBUTBXMRFVLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(trifluoromethoxy)aniline
• Synonyms: 5-Chloro-2-(trifluoromethoxy)aniline; 5-Chloro-2-(trifluoromethoxy)aniline, JRD; 5-氯-2-(三氟甲氧基)苯胺, JRD

Database IDs

• CAS Number: 326-64-7
• MDL Number: MFCD06410919
• PubChem SID: 162088539
• PubChem CID: 10932748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.178961
• LogD (pH = 7.4): 3.1794696
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.463501 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: 26-28-36/37
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 97%