3-(trifluoromethoxy)aniline

• ChemBase ID: 9200
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: O(C(F)(F)F)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
• InChIKey: SADHVOSOZBAAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-(trifluoromethoxy)aniline
• Synonyms: 3-(Trifluoromethoxy)aniline; 3-(Trifluoromethoxy)aniline 98%; 3-Trifluoromethoxyaniline; 3-(Trifluoromethoxy)aniline; 3-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 1535-73-5
• EC Number: 216-256-3
• MDL Number: MFCD00041511
• Beilstein Number: 776921
• PubChem SID: 160972507; 24860708
• PubChem CID: 73753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5733356
• LogD (pH = 7.4): 2.575405
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.4587965 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73 °C/8 mmHg(lit.); 72-75°C/8mm; 72-75°C/8mm
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.325; 1.325 g/mL at 25 °C(lit.)
• Refractive Index: 1.4649; 1.4660; n20/D 1.466(lit.)
• Hydrophobicity(logP): 2.113

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT, FLAMMABLE
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3OC6H4NH2

DETAILS

Sigma Aldrich - 342548

Packaging
1 g in glass bottle
250 mg in glass bottle