1-fluoro-3-methoxy-5-(trifluoromethyl)benzene

• ChemBase ID: 93182
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: O(c1cc(cc(c1)C(F)(F)F)F)C
• Canonical SMILES: COc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F4O/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
• InChIKey: OTIIFKBTTATHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methoxy-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-methoxy-5-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-5-(trifluoromethyl)anisole; 3-Fluoro-5-(trifluoromethyl)phenyl methyl ether; 3-Fluoro-5-methoxybenzotrifluoride; 3-Fluoro-5-methoxybenzotrifluoride; 3-Fluoro-5-(trifluoromethyl)anisole; 3-氟-5-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 261951-79-5
• MDL Number: MFCD01631491
• PubChem SID: 162079867
• PubChem CID: 2774773

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: 13.958199 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 52°C; 52°C(126°F)
• Refractive Index: 1.4300

Safety Information

• Storage Warning: 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: 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%