{4-[(trifluoromethyl)sulfanyl]phenyl}methanamine

• ChemBase ID: 100638
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: NCc1ccc(cc1)SC(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
• InChIKey: LACURGWEZCFLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(trifluoromethyl)sulfanyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(trifluoromethyl)sulfanyl]phenyl}methanamine
• Synonyms: 4-(Trifluoromethylthio)benzylamine 98%; 4-(Trifluoromethylthio)benzylamine; 1-{4-[(trifluoromethyl)thio]phenyl}methanamine; 4-三氟甲硫基苄胺; 4-(三氟甲基硫代)苄胺

Database IDs

• CAS Number: 128273-56-3
• MDL Number: MFCD00190129
• PubChem SID: 24879466; 162086886
• PubChem CID: 2777875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08887832
• LogD (pH = 7.4): 1.0941278
• Log P: 3.0677404
• Molar Refractivity: 47.5169 cm^3
• Polarizability: 17.854101 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224-225 °C/760 mmHg(lit.); 224-225°C
• Flash Point: 174.2 °F; 79 °C; 80°C(176°F)
• Density: 1.310; 1.310 g/mL(lit.)
• Refractive Index: 1.5040; n20/D 1.5040(lit.)
• Hydrophobicity(logP): 2.762

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Stench
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267; 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: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 3267 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3SC6H4CH2NH2

DETAILS

Sigma Aldrich - 555460

Packaging
1, 5 g in glass bottle