1-(trifluoromethoxy)-4-(trifluoromethyl)benzene

• ChemBase ID: 9169
• Molecular Formular: C8H4F6O
• Molecular Mass: 230.1071792
• Monoisotopic Mass: 230.01663407
• SMILES: c1c(ccc(c1)C(F)(F)F)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6O/c9-7(10,11)5-1-3-6(4-2-5)15-8(12,13)14/h1-4H
• InChIKey: PNJSCLOFYSBUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethoxy)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(trifluoromethoxy)-4-(trifluoromethyl)benzene
• Synonyms: alpha,alpha,alpha-Trifluoro-4-(trifluoromethyl)anisole; 4-(Trifluoromethoxy)benzotrifluoride 98%; 4-(Trifluoromethoxy)benzotrifluoride; 4-(Trifluoromethoxy)benzotrifluoride; 4-(三氟甲氧基)三氟甲苯

Database IDs

• CAS Number: 80258-33-9
• EC Number: 000-000-0
• MDL Number: MFCD00190125
• Beilstein Number: 6206351
• PubChem SID: 160972476
• PubChem CID: 2777238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.282206
• LogD (pH = 7.4): 4.282206
• Log P: 4.282206
• Molar Refractivity: 35.102 cm^3
• Polarizability: 14.016663 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.377; 1.3770

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%