3-(3-fluorophenyl)propanenitrile

• ChemBase ID: 100463
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: N#CCCc1cc(ccc1)F
• Canonical SMILES: N#CCCc1cccc(c1)F
• InChI: InChI=1S/C9H8FN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
• InChIKey: HSQZIMFMEVQRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)propanenitrile
• IUPAC Traditional name: 3-(3-fluorophenyl)propanenitrile
• Synonyms: 3-(3-Fluorophenyl)propanenitrile 97%

Database IDs

• CAS Number: 25468-87-5
• MDL Number: MFCD08235267
• PubChem SID: 162086596
• PubChem CID: 10261240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2562137
• LogD (pH = 7.4): 2.2562137
• Log P: 2.2562137
• Molar Refractivity: 41.1623 cm^3
• Polarizability: 15.349248 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic