1-fluoro-4-methoxy-2-(trifluoromethyl)benzene

• ChemBase ID: 7331
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: c1c(c(cc(c1)OC)C(F)(F)F)F
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H6F4O/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: VUSCMOUYRPIURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methoxy-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-methoxy-2-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-5-methoxybenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)anisole 97%; 4-Fluoro-3-(trifluoromethyl)anisole; 4-Fluoro-3-(trifluoromethyl)anisole; 4-氟-3-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 127271-65-2
• EC Number: 000-000-0
• MDL Number: MFCD01631405
• PubChem SID: 160970638
• PubChem CID: 2774776

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: 13.957719 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 67°C(153°F)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• 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%