[4-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 9314
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1c(ccc(c1)C(F)(F)F)CN
• Canonical SMILES: NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
• InChIKey: PRDBLLIPPDOICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(trifluoromethyl)phenyl]methanamine
• Synonyms: 4-(Trifluoromethyl)benzylamine; 4-(Trifluoromethyl)benzylamine; 4-(Trifluoromethyl)benzylamine 97%; p-Trifluoromethylbenzyl amine; (4-(TrifluoroMethyl)phenyl)MethanaMine; 1-[4-(trifluoromethyl)phenyl]methanamine; 4-(三氟甲基)苄胺

Database IDs

• CAS Number: 3300-51-4; 3047-99-2
• EC Number: 221-971-9
• MDL Number: MFCD00010220
• Beilstein Number: 2640698
• PubChem SID: 160972621; 24855978
• PubChem CID: 76804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0068517
• LogD (pH = 7.4): -0.035617426
• Log P: 1.9768628
• Molar Refractivity: 40.5051 cm^3
• Polarizability: 14.78975 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/15mm; 80-82°C/15mm
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.229; 1.229 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; 1.4640; n20/D 1.464(lit.)
• Hydrophobicity(logP): 1.977

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon
• 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
• 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

Pharmacology Properties

• Gene Information: human ... AOC3(8639)mouse ... Aoc3(11754)

Product Information

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

DETAILS

Sigma Aldrich - 263508

Packaging
1, 10 g in glass bottle