1-phenoxy-4-(trifluoromethyl)benzene

• ChemBase ID: 93249
• Molecular Formular: C13H9F3O
• Molecular Mass: 238.2051696
• Monoisotopic Mass: 238.06054957
• SMILES: O(c1ccccc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)Oc1ccccc1)(F)F
• InChI: InChI=1S/C13H9F3O/c14-13(15,16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H
• InChIKey: UZJUDUZMPNCXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-phenoxy-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)diphenyl ether 97%; 4-(Trifluoromethyl)diphenyl ether; 4-Phenoxybenzotrifluoride; 4-(Trifluoromethyl)phenyl phenyl ether; 4-(Trifluoromethyl)diphenyl ether; 4-三氟甲基-二苯醚

Database IDs

• CAS Number: 2367-02-4
• EC Number: 000-000-0
• MDL Number: MFCD01631641
• Beilstein Number: 1974851
• PubChem SID: 162079934
• PubChem CID: 2777517

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3513813
• LogD (pH = 7.4): 4.3513813
• Log P: 4.3513813
• Molar Refractivity: 58.2725 cm^3
• Polarizability: 21.668861 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180°C/10mm; 180°C/10mm
• Refractive Index: 1.5135

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%