2-(4-bromo-3-fluorophenyl)acetonitrile

• ChemBase ID: 70363
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: C(#N)Cc1cc(c(cc1)Br)F
• Canonical SMILES: N#CCc1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H5BrFN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
• InChIKey: CGDCFGJXTOGEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-3-fluorophenyl)acetonitrile
• Synonyms: 4-Bromo-3-fluorophenylacetonitrile; 2-(4-bromo-3-fluorophenyl)acetonitrile; 4-Bromo-3-fluorobenzyl cyanide

Database IDs

• CAS Number: 499983-13-0
• MDL Number: MFCD12756199
• PubChem SID: 162036083
• PubChem CID: 11600953

CALCULATED PROPERTIES

• Acid pKa: 13.288813
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5803976
• LogD (pH = 7.4): 2.580397
• Log P: 2.5803976
• Molar Refractivity: 44.1841 cm^3
• Polarizability: 16.48094 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47°C
• Hydrophobicity(logP): 2.57

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%