2,6-dichloro-4-(trifluoromethoxy)aniline

• ChemBase ID: 8972
• Molecular Formular: C7H4Cl2F3NO
• Molecular Mass: 246.0139696
• Monoisotopic Mass: 244.96220377
• SMILES: O(C(F)(F)F)c1cc(Cl)c(c(c1)Cl)N
• Canonical SMILES: FC(Oc1cc(Cl)c(c(c1)Cl)N)(F)F
• InChI: InChI=1S/C7H4Cl2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
• InChIKey: FKISQWQHZULEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethoxy)aniline
• Synonyms: 4-Amino-3,5-dichloro-alpha,alpha,alpha-trifluoroanisole; 2,6-Dichloro-4-(trifluoromethoxy)aniline 98%; 2,6-Dichloro-4-(trifluoromethoxy)aniline; 2,6-Dichloro-4-(trifluoromethoxy)aniline; 2,6-二氯-4-(三氟甲氧基)苯胺

Database IDs

• CAS Number: 99479-66-0
• MDL Number: MFCD00190128
• PubChem SID: 160972279; 24866899
• PubChem CID: 688247

CALCULATED PROPERTIES

• Acid pKa: 18.788517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7834742
• LogD (pH = 7.4): 3.7835202
• Log P: 3.7835207
• Molar Refractivity: 43.4383 cm^3
• Polarizability: 17.491806 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32 °C(lit.); 30-32°C; 31-33°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Refractive Index: 1.4981

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; TOXIC
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Linear Formula: Cl2C6H2(OCF3)NH2

DETAILS

Sigma Aldrich - 429899

Packaging
1, 5 g in glass bottle