5-fluoro-1H-indole-7-carbonitrile

• ChemBase ID: 12433
• Molecular Formular: C9H5FN2
• Molecular Mass: 160.1478032
• Monoisotopic Mass: 160.04367639
• SMILES: [nH]1ccc2cc(cc(c12)C#N)F
• Canonical SMILES: N#Cc1cc(F)cc2c1[nH]cc2
• InChI: InChI=1S/C9H5FN2/c10-8-3-6-1-2-12-9(6)7(4-8)5-11/h1-4,12H
• InChIKey: JZPYATWYHRJOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-7-carbonitrile
• IUPAC Traditional name: 5-fluoro-1H-indole-7-carbonitrile
• Synonyms: 7-Cyano-5-fluoroindole; 7-Cyano-5-fluoro-1H-indole; 5-Fluoro-1H-indole-7-carbonitrile

Database IDs

• CAS Number: 883500-80-9
• MDL Number: MFCD04037879
• PubChem SID: 160975740
• PubChem CID: 3696253

CALCULATED PROPERTIES

• Acid pKa: 15.049064
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.070806
• LogD (pH = 7.4): 2.070806
• Log P: 2.070806
• Molar Refractivity: 43.0825 cm^3
• Polarizability: 17.012934 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%