[2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 9230
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1(c(cccc1)CN)C(F)(F)F
• Canonical SMILES: NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2
• InChIKey: ZSKQIFWUTUZAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(trifluoromethyl)phenyl]methanamine
• Synonyms: 2-(Trifluoromethyl)benzylamine; 2-(Aminomethyl)benzotrifluoride; 2-(Trifluoromethyl)benzylamine 98%; 2-(Trifluoromethyl)benzylamine; o-Trifluoromethylbenzyl amine; [2-(trifluoromethyl)phenyl]methanamine; 2-(氨基甲基)三氟甲苯; 2-(三氟甲基)苄胺

Database IDs

• CAS Number: 3048-01-9
• EC Number: 221-258-2
• MDL Number: MFCD00010297
• Beilstein Number: 1103424
• PubChem SID: 160972537; 24855976
• PubChem CID: 76447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.976868
• LogD (pH = 7.4): 0.1665277
• Log P: 1.9768628
• Molar Refractivity: 40.5051 cm^3
• Polarizability: 14.789759 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Boiling Point: 108-110°C/64mm; 108-110°C/64mm
• Flash Point: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• Density: 1.249; 1.249 g/mL at 25 °C(lit.)
• Refractive Index: 1.471; 1.4710; n20/D 1.471(lit.)
• Hydrophobicity(logP): 1.977

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34-52/53; 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3C6H4CH2NH2

DETAILS

Sigma Aldrich - 263486

Packaging
1, 10 g in glass bottle