[4-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 9195
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: c1c(ccc(c1)CN)OC(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
• InChIKey: DBGROTRFYBSUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(trifluoromethoxy)phenyl]methanamine
• Synonyms: [4-(Trifluoromethoxy)phenyl]methylamine; 4-(Aminomethyl)-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)benzylamine 97%; 4-(Trifluoromethoxy)benzylamine; 4-(Trifluoromethoxy)benzylamine; p-Trifluoromethoxybenzyl amine; (4-(Trifluoromethoxy)phenyl)methanamine; 1-[4-(trifluoromethoxy)phenyl]methanamine; 4-(三氟甲氧基)苄胺

Database IDs

• CAS Number: 93919-56-3
• EC Number: 300-040-1
• MDL Number: MFCD00061237
• Beilstein Number: 8200624
• PubChem SID: 160972502; 24860885
• PubChem CID: 571846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45427892
• LogD (pH = 7.4): 0.5118533
• Log P: 2.5301259
• Molar Refractivity: 37.6017 cm^3
• Polarizability: 15.573838 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-59°C/10mm; 57-60 °C/10 mmHg(lit.); 57-60°C/10mm; 57-60°C/10mm
• Flash Point: 172.4 °F; 77°C; 77°C(170°F); 78 °C
• Density: 1.252; 1.252 g/mL at 25 °C(lit.)
• Refractive Index: 1.452; 1.4520; n20/D 1.452(lit.)
• Hydrophobicity(logP): 2.122

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H227; H315-H319-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3OC6H4CH2NH2

DETAILS

Sigma Aldrich - 340987

Packaging
1 g in glass bottle
250 mg in glass bottle