2-methoxy-5-(trifluoromethoxy)benzonitrile

• ChemBase ID: 296244
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: COc1ccc(cc1C#N)OC(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1OC)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4H,1H3
• InChIKey: FJFWRXJVLWLALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethoxy)benzonitrile
• Synonyms: 2-Methoxy-5-(trifluoromethoxy)benzonitrile; 2-甲氧基-5-(三氟甲氧基)苯甲腈

Database IDs

• CAS Number: 886500-03-4
• MDL Number: MFCD04115963
• PubChem SID: 180681775
• PubChem CID: 5018827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1027822
• LogD (pH = 7.4): 3.1027822
• Log P: 3.1027822
• Molar Refractivity: 41.3131 cm^3
• Polarizability: 16.714191 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4710

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%