2-(trifluoromethoxy)aniline

• ChemBase ID: 9196
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1ccc(c(c1)N)OC(F)(F)F
• Canonical SMILES: Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
• InChIKey: ZFCOUBUSGHLCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-(trifluoromethoxy)aniline
• Synonyms: α,α,α-Trifluoro-o-anisidine; 2-(Trifluoromethoxy)aniline; 2-(Trifluoromethoxy)aniline; alpha,alpha,alpha-Trifluoro-o-anisidine; 2-Amino-alpha,alpha,alpha-trifluoroanisole; 2-(Trifluoromethoxy)aniline 98%; α,α,α-三氟邻茴香胺; 2-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 1535-75-7
• EC Number: 216-257-9
• MDL Number: MFCD00035959
• Beilstein Number: 2803814
• PubChem SID: 24870157; 160972503
• PubChem CID: 73754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.572423
• LogD (pH = 7.4): 2.5753934
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.459742 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-63 °C/15 mmHg(lit.); 61-63°C/15mm; 61-63°C/15mm
• Flash Point: 129.2 °F; 54 °C; 54°C; 63°C(147°F)
• Density: 1.301; 1.301 g/mL at 25 °C(lit.)
• Refractive Index: 1.461; 1.4620; n20/D 1.461(lit.)
• Hydrophobicity(logP): 2.293

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 20/21/22-33-36/38
• Safety Statements: 16-26-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3OC6H4NH2

DETAILS

Sigma Aldrich - 464279

Packaging
1, 5 g in glass bottle