2-(2-bromo-6-fluorophenyl)acetonitrile

• ChemBase ID: 298119
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: c1cc(c(c(c1)Br)CC#N)F
• Canonical SMILES: N#CCc1c(F)cccc1Br
• InChI: InChI=1S/C8H5BrFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
• InChIKey: QFEXNLSISKHIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-6-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-6-fluorophenyl)acetonitrile
• Synonyms: 2-Bromo-6-fluorophenylacetonitrile; 2-溴-6-氟苯乙腈

Database IDs

• CAS Number: 936693-22-0
• MDL Number: MFCD11226884
• PubChem SID: 180683650
• PubChem CID: 66717761

CALCULATED PROPERTIES

• Acid pKa: 11.526894
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5803971
• LogD (pH = 7.4): 2.5803652
• Log P: 2.5803976
• Molar Refractivity: 44.1841 cm^3
• Polarizability: 16.475191 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°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: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%