2-fluoro-1-methoxy-3-(trifluoromethyl)benzene

• ChemBase ID: 7330
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: c1cc(c(c(c1)OC)F)C(F)(F)F
• Canonical SMILES: COc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H6F4O/c1-13-6-4-2-3-5(7(6)9)8(10,11)12/h2-4H,1H3
• InChIKey: YZZDEYSCSPZMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-3-methoxybenzotrifluoride; 2-Fluoro-3-(trifluoromethyl)anisole; 2-Fluoro-3-(trifluoromethyl)anisole; 2-氟-3-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 151868-17-6
• MDL Number: MFCD01631563
• PubChem SID: 160970637
• PubChem CID: 2774768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.836125
• LogD (pH = 7.4): 2.836125
• Log P: 2.836125
• Molar Refractivity: 38.7113 cm^3
• Polarizability: 13.958158 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 71°C(160°F)
• Refractive Index: 1.4370

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• 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-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%