1-methoxy-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9524
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: FC(F)(F)c1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4H,1H3
• InChIKey: HQZFGUOTUIHWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methoxy-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)anisole; 3,5-Bis(trifluoromethyl)anisole; 3,5-二(三氟甲基)苯甲醚

Database IDs

• CAS Number: 349-60-0
• MDL Number: MFCD00728736
• Beilstein Number: 2533238
• PubChem SID: 160972831
• PubChem CID: 2737804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5712714
• LogD (pH = 7.4): 3.5712714
• Log P: 3.5712714
• Molar Refractivity: 44.4686 cm^3
• Polarizability: 15.7221155 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-160°C; 158-160°C
• Flash Point: 55°C; 55°C(131°F)
• Refractive Index: 1.4075

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%