[3-fluoro-5-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 7565
• Molecular Formular: C8H7F4N
• Molecular Mass: 193.1414928
• Monoisotopic Mass: 193.05146211
• SMILES: Fc1cc(cc(c1)C(F)(F)F)CN
• Canonical SMILES: NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2
• InChIKey: ADHUUMWSWNPEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [3-fluoro-5-(trifluoromethyl)phenyl]methanamine
• Synonyms: 3-Fluoro-5-(trifluoromethyl)benzylamine; 3-Fluoro-5-(trifluoromethyl)benzylamine; 3-Fluoro-5-(trifluoromethyl)benzylamine 97%; (3-Fluoro-5-(trifluoroMethyl)phenyl)MethanaMine; 3-氟-5-(三氟甲基)苄胺

Database IDs

• CAS Number: 150517-77-4
• MDL Number: MFCD00061163
• Beilstein Number: 7807166
• PubChem SID: 160970872; 24861348
• PubChem CID: 2733304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8307055
• LogD (pH = 7.4): 0.3280721
• Log P: 2.1195648
• Molar Refractivity: 40.7215 cm^3
• Polarizability: 14.669799 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 170.6 °F; 76°C; 76°C(168°F); 77 °C
• Density: 1.319; 1.319 g/mL at 25 °C(lit.)
• Refractive Index: 1.451; 1.4510; n20/D 1.451(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Store under nitrogen; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CF3)CH2NH2

DETAILS

Sigma Aldrich - 345768

Packaging
1 g in glass bottle