2-chloro-4-(trifluoromethoxy)aniline

• ChemBase ID: 54848
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: Nc1c(cc(cc1)OC(F)(F)F)Cl
• Canonical SMILES: Nc1ccc(cc1Cl)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2
• InChIKey: YMLWONHDNGICOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-chloro-4-(trifluoromethoxy)aniline
• Synonyms: 2-Chloro-4-(trifluoromethoxy)aniline; 2-Chloro-4-(trifluoromethoxy)aniline; 2-氯-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 69695-61-0
• MDL Number: MFCD01631704
• PubChem SID: 24884134; 162059611
• PubChem CID: 2734084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1787338
• LogD (pH = 7.4): 3.1794667
• Log P: 3.179476
• Molar Refractivity: 38.6335 cm^3
• Polarizability: 15.470591 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96 °C/11 mmHg; 94-96°C/11mm
• Flash Point: 208.4 °F; 98 °C; 98°C
• Density: 1.524; 1.524 g/mL at 25 °C
• Refractive Index: 1.428; n20/D 1.428

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, TOXIC
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F3COC6H3(Cl)NH2

DETAILS

Sigma Aldrich - 655929

Packaging
1, 5 g in glass bottle