4-(trifluoromethoxy)aniline

• ChemBase ID: 9201
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: O(C(F)(F)F)c1ccc(cc1)N
• Canonical SMILES: FC(Oc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
• InChIKey: XUJFOSLZQITUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 4-(trifluoromethoxy)aniline
• Synonyms: 4-Amino-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)aniline 98%; 4-(Trifluoromethoxy)aniline; α,α,α-Trifluoro-p-anisidine; 4-(Trifluoromethoxy)aniline; 4-Trifluoromethoxyaniline; α,α,α-三氟对茴香胺; 4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 461-82-5
• EC Number: 207-317-5
• MDL Number: MFCD00041314
• Beilstein Number: 2090209
• PubChem SID: 160972508; 24889556; 24860453
• PubChem CID: 600848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5576174
• LogD (pH = 7.4): 2.5752025
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.457871 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75 °C/10 mmHg(lit.); 73-75°C/10mm; 73-75°C/10mm; 82°C/20mm
• Flash Point: 177.8 °F; 81 °C; 81°C; 81°C(178°F)
• Density: 1.310; 1.32 g/mL at 20 °C(lit.)
• Refractive Index: 1.4630; n20/D 1.463; n20/D 1.463(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Corrosive/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: 2941; UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 24/25-33-38-41
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H318-H373; H301-H310-H315-H318-H373-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2941 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: technical
• Linear Formula: CF3OC6H4NH2

DETAILS

Sigma Aldrich - 337056

Packaging
5, 25 g in glass bottle