2-[3-(cyanomethyl)-2-fluorophenyl]acetonitrile

• ChemBase ID: 7940
• Molecular Formular: C10H7FN2
• Molecular Mass: 174.1743832
• Monoisotopic Mass: 174.05932645
• SMILES: c1ccc(c(c1CC#N)F)CC#N
• Canonical SMILES: N#CCc1cccc(c1F)CC#N
• InChI: InChI=1S/C10H7FN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2
• InChIKey: JUBROZINNOMDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyanomethyl)-2-fluorophenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(cyanomethyl)-2-fluorophenyl]acetonitrile
• Synonyms: 2-Fluorobenzene-1,3-diacetonitrile; 1,3-Bis(cyanomethyl)-2-fluorobenzene 97%

Database IDs

• CAS Number: 175136-84-2
• MDL Number: MFCD00052861
• PubChem SID: 160971247
• PubChem CID: 2736018

CALCULATED PROPERTIES

• Acid pKa: 11.979225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5073419
• LogD (pH = 7.4): 1.5073307
• Log P: 1.5073421
• Molar Refractivity: 46.8482 cm^3
• Polarizability: 17.050571 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%