2-[3-bromo-5-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 297079
• Molecular Formular: C9H5BrF3NO
• Molecular Mass: 280.0413096
• Monoisotopic Mass: 278.95066045
• SMILES: c1c(cc(cc1OC(F)(F)F)Br)CC#N
• Canonical SMILES: N#CCc1cc(cc(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C9H5BrF3NO/c10-7-3-6(1-2-14)4-8(5-7)15-9(11,12)13/h3-5H,1H2
• InChIKey: WWIWPXWPBQBQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-bromo-5-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 3-Bromo-5-(trifluoromethoxy)phenylacetonitrile, JRD; 3-溴-5-(三氟甲氧基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD11519377
• PubChem SID: 180682610
• PubChem CID: 54772377

CALCULATED PROPERTIES

• Acid pKa: 13.270302
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.868807
• LogD (pH = 7.4): 3.8688066
• Log P: 3.868807
• Molar Refractivity: 47.038 cm^3
• Polarizability: 18.965574 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%