2-methoxy-4,6-bis(trifluoromethyl)benzonitrile

• ChemBase ID: 296697
• Molecular Formular: C10H5F6NO
• Molecular Mass: 269.1432192
• Monoisotopic Mass: 269.02753311
• SMILES: COc1cc(cc(c1C#N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#Cc1c(OC)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6NO/c1-18-8-3-5(9(11,12)13)2-7(6(8)4-17)10(14,15)16/h2-3H,1H3
• InChIKey: UEQPQBOSRAOLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,6-bis(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-methoxy-4,6-bis(trifluoromethyl)benzonitrile
• Synonyms: 2-Methoxy-4,6-bis(trifluoromethyl)benzonitrile, JRD; 2-甲氧基-4,6-双(三氟甲基)苯甲腈, JRD

Database IDs

• MDL Number: MFCD11519321
• PubChem SID: 180682228
• PubChem CID: 57364458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4273677
• LogD (pH = 7.4): 3.4273677
• Log P: 3.4273677
• Molar Refractivity: 50.1902 cm^3
• Polarizability: 17.583258 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• 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%