2-methoxy-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 296267
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: C(c1ccc(c(c1)C#N)OC)(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1OC)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c1-14-8-3-2-7(9(10,11)12)4-6(8)5-13/h2-4H,1H3
• InChIKey: KAJZODLWVHKBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34636-92-5
• MDL Number: MFCD06409082
• PubChem SID: 180681798
• PubChem CID: 17750808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5495193
• LogD (pH = 7.4): 2.5495193
• Log P: 2.5495193
• Molar Refractivity: 44.2165 cm^3
• Polarizability: 15.918814 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34°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%