2-(2-bromo-6-fluoro-3-methylphenyl)acetonitrile

• ChemBase ID: 298106
• Molecular Formular: C9H7BrFN
• Molecular Mass: 228.0609832
• Monoisotopic Mass: 226.97458945
• SMILES: Cc1ccc(c(c1Br)CC#N)F
• Canonical SMILES: N#CCc1c(F)ccc(c1Br)C
• InChI: InChI=1S/C9H7BrFN/c1-6-2-3-8(11)7(4-5-12)9(6)10/h2-3H,4H2,1H3
• InChIKey: SXKXQRGCMCPSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-6-fluoro-3-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-6-fluoro-3-methylphenyl)acetonitrile
• Synonyms: 2-Bromo-6-fluoro-3-methylphenylacetonitrile; 2-溴-6-氟-3-甲基苯乙腈

Database IDs

• MDL Number: MFCD17015040
• PubChem SID: 180683637
• PubChem CID: 73012526

CALCULATED PROPERTIES

• Acid pKa: 11.760963
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0938187
• LogD (pH = 7.4): 3.0938
• Log P: 3.093819
• Molar Refractivity: 49.2253 cm^3
• Polarizability: 18.2043 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• 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

Product Information

• Purity: 96%