[3-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 9231
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1c(cccc1C(F)(F)F)CN
• Canonical SMILES: NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
• InChIKey: YKNZTUQUXUXTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methanamine
• Synonyms: m-Trifluoromethylbenzyl amine; (3-(Trifluoromethyl)phenyl)methanamine; 3-(Trifluoromethyl)benzylamine; 3-(Trifluoromethyl)benzylamine, [3-(Trifluoromethyl)phenyl]methylamine; 3-(Aminomethyl)benzotrifluoride 98%; 3-(Trifluoromethyl)benzylamine; 3-(三氟甲基)苄胺; 3-(三氟甲基)苯甲胺

Database IDs

• CAS Number: 2740-83-2
• EC Number: 220-367-2
• MDL Number: MFCD00008117
• Beilstein Number: 1102465
• PubChem SID: 160972538; 24855977
• PubChem CID: 75962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9991292
• LogD (pH = 7.4): 0.024859997
• Log P: 1.9768628
• Molar Refractivity: 40.5051 cm^3
• Polarizability: 14.789751 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-97°C/28mm; 93-97°C/28mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.222; 1.222 g/mL at 25 °C(lit.)
• Refractive Index: 1.463; 1.4630; n20/D 1.463(lit.)

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Harmful/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; 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• 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: 97%; 98%
• Linear Formula: CF3C6H4CH2NH2

DETAILS

Sigma Aldrich - 263494

Packaging
5, 25 g in glass bottle