2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 93786
• Molecular Formular: C9H5BrF3N
• Molecular Mass: 264.0419096
• Monoisotopic Mass: 262.95574583
• SMILES: N#CCc1c(ccc(c1)C(F)(F)F)Br
• Canonical SMILES: N#CCc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C9H5BrF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
• InChIKey: BUPMKGVGKPGMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-bromo-5-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 4-Bromo-3-(cyanomethyl)benzotrifluoride; 2-Bromo-5-(trifluoromethyl)phenylacetonitrile; 2-Bromo-5-(trifluoromethyl)benzyl cyanide; 2-Bromo-5-(trifluoromethyl)phenylacetonitrile; 2-溴-5-(三氟甲基)苯基乙腈

Database IDs

• CAS Number: 732306-26-2
• EC Number: 000-000-0
• MDL Number: MFCD04973763
• PubChem SID: 162080452
• PubChem CID: 2783247

CALCULATED PROPERTIES

• Acid pKa: 12.849352
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3155441
• LogD (pH = 7.4): 3.3155425
• Log P: 3.3155441
• Molar Refractivity: 49.9414 cm^3
• Polarizability: 18.153568 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 60-62°C
• Boiling Point: 144-146°C/15mm; 144-146°C/15mm

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%