2-[2-bromo-4-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 98611
• Molecular Formular: C9H5BrF3N
• Molecular Mass: 264.0419096
• Monoisotopic Mass: 262.95574583
• SMILES: Brc1c(ccc(c1)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C9H5BrF3N/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/h1-2,5H,3H2
• InChIKey: RYUZTTSDBHOIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-4-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-bromo-4-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Bromo-4-(trifluoromethyl)phenylacetonitrile; 2-Bromo-4-(trifluoromethyl)phenylacetonitrile; 2-溴-4-(三氟甲基)苯乙腈; 2-溴-4-(三氟甲基)苯基乙腈

Database IDs

• CAS Number: 474024-36-7
• MDL Number: MFCD03094308
• PubChem SID: 24880297; 162085007
• PubChem CID: 2778436

CALCULATED PROPERTIES

• Acid pKa: 13.155505
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3155441
• LogD (pH = 7.4): 3.3155434
• Log P: 3.3155441
• Molar Refractivity: 49.9414 cm^3
• Polarizability: 18.1536 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265-266 °C(lit.); 265-266°C
• Density: 1.626; 1.626 g/mL at 25 °C(lit.)
• Refractive Index: 1.5020; n20/D 1.5020(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3C6H3BrCH2CN

DETAILS

Sigma Aldrich - 566438

Packaging
1 g in glass bottle