1-methoxy-2-(trifluoromethyl)benzene

• ChemBase ID: 100079
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: FC(c1c(cccc1)OC)(F)F
• Canonical SMILES: COc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c1-12-7-5-3-2-4-6(7)8(9,10)11/h2-5H,1H3
• InChIKey: BHPJMWUXVOTGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methoxy-2-(trifluoromethyl)benzene
• Synonyms: 2-Methoxybenzotrifluoride; 2-(Trifluoromethyl)anisole; 2-(Trifluoromethyl)anisole; 2-(三氟甲基)苯甲醚

Database IDs

• CAS Number: 16222-42-7
• EC Number: None
• MDL Number: MFCD00142938
• PubChem SID: 162086607
• PubChem CID: 2775251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.693423
• LogD (pH = 7.4): 2.693423
• Log P: 2.693423
• Molar Refractivity: 38.4949 cm^3
• Polarizability: 14.045043 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• 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: 98%