3-chloro-4-(trifluoromethoxy)aniline

• ChemBase ID: 7429
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: c1c(c(cc(c1)N)Cl)OC(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
• InChIKey: ZPKUUNGPBSRPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)aniline
• Synonyms: 4-Amino-2-chloro-alpha,alpha,alpha-trifluoroanisole; 3-chloro-4-trifluoromethoxyaniline; 3-Chloro-4-(trifluoromethoxy)aniline; 3-Chloro-4-(trifluoromethoxy)aniline; 3-氯-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 64628-73-5
• EC Number: 000-000-0
• MDL Number: MFCD00190126
• Beilstein Number: 6314199
• PubChem SID: 160970736
• PubChem CID: 2773843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.175177
• LogD (pH = 7.4): 3.1794217
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.485017 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-30°C; 29-30°C
• Density: 1.454

Safety Information

• Storage Warning: Harmful/Toxic; IRRITANT, TOXIC
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%